3-methanesulfonylpropanoic acid

• ChemBase ID: 60289
• Molecular Formular: C4H8O4S
• Molecular Mass: 152.16892
• Monoisotopic Mass: 152.01432974
• SMILES: O=S(=O)(C)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C4H8O4S/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6)
• InChIKey: ODUCCTTZGHSNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylpropanoic acid
• IUPAC Traditional name: 3-methanesulfonylpropanoic acid
• Synonyms: 3-(Methylsulfonyl)propanoic acid

Database IDs

• CAS Number: 645-83-0
• MDL Number: MFCD01697360
• PubChem SID: 162026030
• PubChem CID: 120308

CALCULATED PROPERTIES

• Acid pKa: 3.4940329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4311972
• LogD (pH = 7.4): -4.8109455
• Log P: -1.4337865
• Molar Refractivity: 31.234 cm^3
• Polarizability: 12.99272 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): -1.294

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%