2-(propane-2-sulfonyl)propanoic acid

• ChemBase ID: 258217
• Molecular Formular: C6H12O4S
• Molecular Mass: 180.22208
• Monoisotopic Mass: 180.04562986
• SMILES: S(=O)(=O)(C(C(=O)O)C)C(C)C
• Canonical SMILES: CC(S(=O)(=O)C(C)C)C(=O)O
• InChI: InChI=1S/C6H12O4S/c1-4(2)11(9,10)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)
• InChIKey: GMNRCTYVFSEYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propane-2-sulfonyl)propanoic acid
• IUPAC Traditional name: 2-(propane-2-sulfonyl)propanoic acid
• Synonyms: 2-(isopropylsulfonyl)propanoic acid

Database IDs

• MDL Number: MFCD09930984
• PubChem SID: 164314127
• PubChem CID: 24692632

CALCULATED PROPERTIES

• Acid pKa: 3.5524788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.661064
• LogD (pH = 7.4): -3.078934
• Log P: 0.28010488
• Molar Refractivity: 39.8639 cm^3
• Polarizability: 16.60672 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.216

Product Information

• Purity: 95%