Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53965
Common Name:	Methyl methanesulfonate
Systematic Name:	methyl methanesulfonate
RefMet Name:	Methyl methanesulfonate
Synonyms:	CB1540; MMS; Methanesulfonic acid methyl ester; Methyl mesylate; as-Dimethyl sulfite [PubChem Synonyms]
Exact Mass:	110.0038 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C2H6O3S
InChIKey:	MBABOKRGFJTBAE-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic sulfonic acids and derivatives [C0004434]
ClassyFire subclass:	Organosulfonic acids and derivatives [C0000270]
ClassyFire direct parent:	Organosulfonic acid esters [C0001178]
SMILES:	COS(C)(=O)=O
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	6
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	88.04 Å3 molecule-1
Toplogical Polar Sufrace Area:	43.37 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	0.67
Molar Refractivity:	21.90
Fraction sp3 Carbons:	1.00
sp3 Carbons:	2

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y