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

• ChemBase ID: 297236
• Molecular Formular: C15H14ClNO4S
• Molecular Mass: 339.79396
• Monoisotopic Mass: 339.03320661
• SMILES: c1ccc(cc1)CC(C(=O)O)NS(=O)(=O)c1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C15H14ClNO4S/c16-12-7-4-8-13(10-12)22(20,21)17-14(15(18)19)9-11-5-2-1-3-6-11/h1-8,10,14,17H,9H2,(H,18,19)
• InChIKey: XZBAIPMBXLSRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorobenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(3-chlorobenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: N-(3-Chlorophenylsulfonyl)-DL-phenylalanine

Database IDs

• MDL Number: MFCD07433680
• PubChem SID: 180682767
• PubChem CID: 43841987

CALCULATED PROPERTIES

• Acid pKa: 3.2284367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85949254
• LogD (pH = 7.4): -0.33349136
• Log P: 3.1100712
• Molar Refractivity: 83.1149 cm^3
• Polarizability: 33.165653 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%