2-methanesulfonylpropanoic acid

• ChemBase ID: 257432
• Molecular Formular: C4H8O4S
• Molecular Mass: 152.16892
• Monoisotopic Mass: 152.01432974
• SMILES: S(=O)(=O)(C(C(=O)O)C)C
• Canonical SMILES: OC(=O)C(S(=O)(=O)C)C
• InChI: InChI=1S/C4H8O4S/c1-3(4(5)6)9(2,7)8/h3H,1-2H3,(H,5,6)
• InChIKey: RBKUOSVTNSIAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylpropanoic acid
• IUPAC Traditional name: 2-methanesulfonylpropanoic acid
• Synonyms: 2-(methylsulfonyl)propanoic acid

Database IDs

• MDL Number: MFCD09932020
• PubChem SID: 164313342
• PubChem CID: 19085957

CALCULATED PROPERTIES

• Acid pKa: 3.1995013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.075418
• LogD (pH = 7.4): -4.243187
• Log P: -0.79765654
• Molar Refractivity: 30.8625 cm^3
• Polarizability: 12.99272 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): -0.622

Product Information

• Purity: 95%