(Methylsulfonyl)acetic acid

C3H6O4SCAS 2516-97-4138.14 g/mol

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Carboxylic acidSulfone

Properties

Molecular formula
C3H6O4S
Molar mass
138.14 g/mol
Exact mass
137.9987 Da
Melting point
115 °C
logP
-0.88Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2516-97-4
SMILES
CS(=O)(=O)CC(=O)O
InChIKey
NYEHUAQIJXERLP-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Acetic acid, 2-(methylsulfonyl)-
  • Acetic acid, (methylsulfonyl)-
  • 2-(Methylsulfonyl)acetic acid
  • Mesylacetic acid
  • Methanesulfonylacetic acid
  • 2-Methanesulfonylacetic acid

Work with (Methylsulfonyl)acetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(Methylsulfonyl)propanoic acid645-83-062 % similar Sulfoacetic acid123-43-352 % similar 1-(Methylsulfonyl)-2-propanone5000-46-450 % similar Methanesulfonylacetic acid methyl ester62020-09-145 % similar Ethyl (methylsulfonyl)acetate4455-15-642 % similar Sarcosine107-97-141 % similar (4-Tolylsulphonyl)acetic acid3937-96-040 % similar Propionic acid79-09-440 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,3,2λ6-Dioxathiane-2,2-dione1073-05-8

Elsewhere

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