chempirical

3-(Methylsulfonyl)propanoic acid

C4H8O4SCAS 645-83-0152.16 g/mol

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Carboxylic acidSulfone

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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

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

Succinic acid110-15-648 % similar Butyric acid107-92-644 % similar 2-(Methylsulfonyl)ethanol15205-66-044 % similar Glutaric acid110-94-144 % similar 3-(Benzenesulfonyl)propanoic acid10154-71-943 % similar L-Methionine sulfone7314-32-143 % similar (±)-Methionine sulfone820-10-043 % similar Pimelic acid111-16-042 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook