ContaminantDB: Methyl methanesulfonate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-20 16:10:40 UTC

Update Date

2016-11-09 01:15:19 UTC

Accession Number

CHEM016012

Identification

Common Name

Methyl methanesulfonate

Class

Small Molecule

Description

A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.

Contaminant Sources

IARC Carcinogens Group 2A
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
As-dimethyl sulfite	ChEBI
CB1540	ChEBI
Methanesulfonic acid methyl ester	ChEBI
Methyl mesylate	ChEBI
MMS	ChEBI
As-dimethyl sulphite	Generator
Methanesulfonate methyl ester	Generator
Methanesulphonate methyl ester	Generator
Methanesulphonic acid methyl ester	Generator
Methyl mesylic acid	Generator
Methyl methanesulfonic acid	Generator
Methyl methanesulphonate	Generator
Methyl methanesulphonic acid	Generator
Dimethylsulfonate	MeSH
Mesilate, methyl	MeSH
Mesylate, methyl	MeSH
Methanesulfonate, methyl	MeSH
Methyl mesilate	MeSH
Methyl methylenesulfonate	MeSH
Methylmesilate	MeSH
Methylmethane sulfonate	MeSH

Chemical Formula

C₂H₆O₃S

Average Molecular Mass

110.130 g/mol

Monoisotopic Mass

110.004 g/mol

CAS Registry Number

66-27-3

IUPAC Name

methyl methanesulfonate

Traditional Name

methyl methanesulfonate

SMILES

COS(C)(=O)=O

InChI Identifier

InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3

InChI Key

MBABOKRGFJTBAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acid esters

Alternative Parents

Substituents

Organosulfonic acid ester
Sulfonic acid ester
Sulfonyl
Methanesulfonate
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methanesulfonate ester (CHEBI:25255 )
an organosulfonate (CPD-7038 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	47.2 g/L	ALOGPS
logP	-0.48	ALOGPS
logP	-0.58	ChemAxon
logS	-0.37	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	21.01 m³·mol⁻¹	ChemAxon
Polarizability	9.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01sl-9200000000-e671e27f22fb9aed4296	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-da2f06f88cad4e342f98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5900000000-a5f1969af3e03a194885	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-6900000000-353e366667ba868b33c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-4900000000-bed5e2f2653aca47c336	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9300000000-f9eda8d0557d0d7d67e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-f2ac2578630620495375	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0059-9100000000-44690feaaa0264928b84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-9400000000-74c496734a846dc0fad4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-d20b482d01abb3483f50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-7900000000-d4d55b73ba5147bc61ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-7900000000-9b80d8db529ab85f366c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9600000000-b9cdeac056a731e05868	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum