3-(4-phenylbenzenesulfonyl)propanoic acid

• ChemBase ID: 14755
• Molecular Formular: C15H14O4S
• Molecular Mass: 290.33426
• Monoisotopic Mass: 290.06127993
• SMILES: c1(S(=O)(=O)CCC(=O)O)ccc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C15H14O4S/c16-15(17)10-11-20(18,19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17)
• InChIKey: OUCMSPRRFDRFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylbenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(4-phenylbenzenesulfonyl)propanoic acid
• Synonyms: 3-(Biphenyl-4-sulfonyl)-propionic acid

Database IDs

• MDL Number: MFCD03876447
• PubChem SID: 160978062
• PubChem CID: 515130

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.42296368
• LogD (pH = 7.4): -1.0185375
• Log P: 2.327965
• Molar Refractivity: 75.8988 cm^3
• Polarizability: 31.440351 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.5900016
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false