3-benzenesulfonamido-3-(4-chlorophenyl)propanoic acid

• ChemBase ID: 250133
• Molecular Formular: C15H14ClNO4S
• Molecular Mass: 339.79396
• Monoisotopic Mass: 339.03320661
• SMILES: S(=O)(=O)(NC(CC(=O)O)c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Cl)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H14ClNO4S/c16-12-8-6-11(7-9-12)14(10-15(18)19)17-22(20,21)13-4-2-1-3-5-13/h1-9,14,17H,10H2,(H,18,19)
• InChIKey: MFTFVSWXBMFECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzenesulfonamido-3-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: 3-benzenesulfonamido-3-(4-chlorophenyl)propanoic acid
• Synonyms: 3-(4-chlorophenyl)-3-[(phenylsulfonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD03856033
• PubChem SID: 164306043
• PubChem CID: 3888887

CALCULATED PROPERTIES

• Acid pKa: 3.6734338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0817555
• LogD (pH = 7.4): -0.41041374
• Log P: 2.9062335
• Molar Refractivity: 82.9842 cm^3
• Polarizability: 33.15784 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.975

Product Information

• Purity: 95%