3-(2-phenylethenesulfonyl)propanoic acid

• ChemBase ID: 85516
• Molecular Formular: C11H12O4S
• Molecular Mass: 240.27558
• Monoisotopic Mass: 240.04562986
• SMILES: S(=O)(=O)(/C=C/c1ccccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C11H12O4S/c12-11(13)7-9-16(14,15)8-6-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,12,13)
• InChIKey: IZGAQCWABIDBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(2-phenylethenesulfonyl)propanoic acid
• Synonyms: 3-(Styrylsulphonyl)propanoic acid

Database IDs

• CAS Number: 175205-22-8
• MDL Number: MFCD00068081
• PubChem SID: 162072632
• PubChem CID: 5932421

CALCULATED PROPERTIES

• Acid pKa: 3.8573172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74515927
• LogD (pH = 7.4): -2.333419
• Log P: 0.9017004
• Molar Refractivity: 60.5391 cm^3
• Polarizability: 24.08466 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true