2-(propane-1-sulfonyl)propanoic acid

• ChemBase ID: 262432
• Molecular Formular: C6H12O4S
• Molecular Mass: 180.22208
• Monoisotopic Mass: 180.04562986
• SMILES: S(=O)(=O)(C(C(=O)O)C)CCC
• Canonical SMILES: CCCS(=O)(=O)C(C(=O)O)C
• InChI: InChI=1S/C6H12O4S/c1-3-4-11(9,10)5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: MRNYYZAKYTZNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propane-1-sulfonyl)propanoic acid
• IUPAC Traditional name: 2-(propane-1-sulfonyl)propanoic acid
• Synonyms: 2-(propane-1-sulfonyl)propanoic acid

Database IDs

• MDL Number: MFCD09940594
• PubChem SID: 164318342
• PubChem CID: 24701506

CALCULATED PROPERTIES

• Acid pKa: 3.5526302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7071599
• LogD (pH = 7.4): -3.1251266
• Log P: 0.23386303
• Molar Refractivity: 40.0521 cm^3
• Polarizability: 16.60672 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.216

Product Information

• Purity: 95%