2-(4-chlorobenzenesulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 39624
• Molecular Formular: C15H14ClNO4S
• Molecular Mass: 339.79396
• Monoisotopic Mass: 339.03320661
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C15H14ClNO4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)
• InChIKey: JEDDEMYHWQZSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: 2-{[(4-Chlorophenyl)sulfonyl]amino}-3-phenylpropanoic acid

Database IDs

• CAS Number: 40279-97-8
• MDL Number: MFCD00173003
• PubChem SID: 161002931
• PubChem CID: 2765042

CALCULATED PROPERTIES

• Acid pKa: 3.2265918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8577664
• LogD (pH = 7.4): -0.33285934
• Log P: 3.1100712
• Molar Refractivity: 83.1149 cm^3
• Polarizability: 33.169075 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149 °C; 147-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%