ContaminantDB: Methanesulfonic acid

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:38:56 UTC

Update Date

2016-11-09 01:15:06 UTC

Accession Number

CHEM014920

Identification

Common Name

Methanesulfonic acid

Class

Small Molecule

Description

An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methansulfonsaeure	ChEBI
Methylsulfonic acid	ChEBI
Methanesulfonate	Kegg
Methansulphonsaeure	Generator
Methylsulfonate	Generator
Methylsulphonate	Generator
Methylsulphonic acid	Generator
Methanesulfonic acid	Generator
Methanesulphonate	Generator
Methanesulphonic acid	Generator
Mesylic acid	Generator

Chemical Formula

CH₄O₃S

Average Molecular Mass

96.106 g/mol

Monoisotopic Mass

95.988 g/mol

CAS Registry Number

75-75-2

IUPAC Name

methanesulfonic acid

Traditional Name

methanesulfonic acid

SMILES

CS(O)(=O)=O

InChI Identifier

InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)

InChI Key

AFVFQIVMOAPDHO-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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Methanesulfonate
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:27376 )
alkanesulfonic acid (CHEBI:27376 )

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	50.5 g/L	ALOGPS
logP	-2	ALOGPS
logP	-0.96	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	16.53 m³·mol⁻¹	ChemAxon
Polarizability	7.55 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 (1 TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 10V, negative	splash10-0002-9000000000-b0b5dd86e6d1a6de2171	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 20V, negative	splash10-000t-9000000000-2ee38f4f23a3f78e4e2a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 30V, negative	splash10-001i-9000000000-f81ecc13632c4bbf047b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 40V, negative	splash10-001i-9000000000-884a19f5db4e591e2bd5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 50V, negative	splash10-001i-9000000000-a901585f4831b96565d2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 4V, positive	splash10-0002-9000000000-b7d4723b89df8c48ecec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 5V, positive	splash10-0002-9000000000-934bf853dc7107657ace	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 6V, positive	splash10-0002-9000000000-dafaeba25475627e3a3e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 7V, positive	splash10-002b-9000000000-ac2c0369a2e8961208e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 8V, positive	splash10-002b-9000000000-7486b361587e7f53ed50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 9V, positive	splash10-004j-9000000000-aadc7f742501b493df8d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 10V, positive	splash10-004i-9000000000-00d2a96c874e0158a646	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 11V, positive	splash10-004i-9000000000-97e140c69588e46d7c90	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, positive	splash10-004i-9000000000-9c9f2cbe42dd4f181327	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 13V, positive	splash10-004i-9000000000-dc2e28378ca42df5a67d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 14V, positive	splash10-004i-9000000000-107fbd2f4f6116fc025a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 15V, positive	splash10-004i-9000000000-8566dc86c9429f7b9f69	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, positive	splash10-004i-9000000000-bee539c9f80053a39810	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 17V, positive	splash10-004i-9000000000-09c0bb99771ad74fc6f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-1b4796f40f88bb7e46d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-c6a64728ed2079ff2055	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-c69360fc9c207fe9272c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-54a372ad2537ce986dfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-e7e9a7d67d5a8dd44695	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-e0113f3b2a9f00039047	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	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	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	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	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	1H NMR Spectrum	Not Available	Spectrum