3-(Methylsulfonyl)propanoic acid

C₄H₈O₄SCAS 645-83-0152.16 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfone

Properties

Molecular formula: C₄H₈O₄S
Molar mass: 152.16 g/mol
Exact mass: 152.0143 Da
Melting point: 105 °C
logP: -0.49Crippen estimate
Polar surface area: 71.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed90% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled80% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 20 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

645-83-0

SMILES

CS(=O)(=O)CCC(=O)O

InChIKey

ODUCCTTZGHSNKX-UHFFFAOYSA-N

InChI

InChI=1S/C4H8O4S/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6)

Weigh it out

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

Names and synonyms

4 names

Propanoic acid, 3-(methylsulfonyl)-
Propionic acid, 3-(methylsulfonyl)-
3-(Methylsulfonyl)propionic acid
3-Methanesulfonylpropanoic acid

Work with 3-(Methylsulfonyl)propanoic 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

(Methylsulfonyl)acetic acid2516-97-462 % similar Succinic acid110-15-648 % similar 4-Sulfamoylbutanoic Acid175476-52-545 % similar Butyric acid107-92-644 % similar 2-(Methylsulfonyl)ethanol15205-66-044 % similar Glutaric acid110-94-144 % similar Adipic acid124-04-944 % similar 3-(Benzenesulfonyl)propanoic acid10154-71-943 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methanesulfonylacetic acid methyl ester62020-09-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook