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Record Information
Version1.0
Creation Date2018-07-17 17:50:14 UTC
Update Date2020-03-13 17:36:54 UTC
MCDB ID BMDB0062567
Secondary Accession Numbers
  • BMDB62567
Metabolite Identification
Common NameMethanesulfonic acid
DescriptionMesylate, also known as methanesulfonate or mesylic acid, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Mesylate exists as a solid, possibly soluble (in water), and an extremely strong acidic compound (based on its pKa) molecule.
Structure
Thumb
Synonyms
ValueSource
MethansulfonsaeureChEBI
Methylsulfonic acidChEBI
MethanesulfonateKegg
MethansulphonsaeureGenerator
MethylsulfonateGenerator
MethylsulphonateGenerator
Methylsulphonic acidGenerator
Methanesulfonic acidGenerator
MethanesulphonateGenerator
Methanesulphonic acidGenerator
Mesylic acidGenerator
Chemical FormulaCH4O3S
Average Molecular Weight96.106
Monoisotopic Molecular Weight95.988114684
IUPAC Namemethanesulfonic acid
Traditional Namemethanesulfonic acid
CAS Registry Number75-75-2
SMILES
CS(O)(=O)=O
InChI Identifier
InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)
InChI KeyAFVFQIVMOAPDHO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Methanesulfonate
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2ALOGPS
logP-0.96ChemAxon
logS-0.28ALOGPS
pKa (Strongest Acidic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.53 m³·mol⁻¹ChemAxon
Polarizability7.55 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 10V, negativesplash10-0002-9000000000-b0b5dd86e6d1a6de21712020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 20V, negativesplash10-000t-9000000000-2ee38f4f23a3f78e4e2a2020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 30V, negativesplash10-001i-9000000000-f81ecc13632c4bbf047b2020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 40V, negativesplash10-001i-9000000000-884a19f5db4e591e2bd52020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 50V, negativesplash10-001i-9000000000-a901585f4831b96565d22020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 4V, positivesplash10-0002-9000000000-b7d4723b89df8c48ecec2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 5V, positivesplash10-0002-9000000000-934bf853dc7107657ace2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 6V, positivesplash10-0002-9000000000-dafaeba25475627e3a3e2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 7V, positivesplash10-002b-9000000000-ac2c0369a2e8961208e22020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 8V, positivesplash10-002b-9000000000-7486b361587e7f53ed502020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 9V, positivesplash10-004j-9000000000-aadc7f742501b493df8d2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 10V, positivesplash10-004i-9000000000-00d2a96c874e0158a6462020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 11V, positivesplash10-004i-9000000000-97e140c69588e46d7c902020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 12V, positivesplash10-004i-9000000000-9c9f2cbe42dd4f1813272020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 13V, positivesplash10-004i-9000000000-dc2e28378ca42df5a67d2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 14V, positivesplash10-004i-9000000000-107fbd2f4f6116fc025a2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 15V, positivesplash10-004i-9000000000-8566dc86c9429f7b9f692020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 16V, positivesplash10-004i-9000000000-bee539c9f80053a398102020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 17V, positivesplash10-004i-9000000000-09c0bb99771ad74fc6f12020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-1b4796f40f88bb7e46d32016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-c6a64728ed2079ff20552016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-c69360fc9c207fe9272c2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-54a372ad2537ce986dfc2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-e7e9a7d67d5a8dd446952016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-e0113f3b2a9f000390472016-08-03View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0240280
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB098394
KNApSAcK IDNot Available
Chemspider ID6155
KEGG Compound IDC11145
BioCyc IDCPD-3746
BiGG IDNot Available
Wikipedia LinkMethanesulfonic_acid
METLIN IDNot Available
PubChem Compound6395
PDB IDNot Available
ChEBI ID27376
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]