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

• ChemBase ID: 39625
• Molecular Formular: C15H14ClNO4S
• Molecular Mass: 339.79396
• Monoisotopic Mass: 339.03320661
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C15H14ClNO4S/c16-12-8-4-5-9-14(12)22(20,21)17-13(15(18)19)10-11-6-2-1-3-7-11/h1-9,13,17H,10H2,(H,18,19)
• InChIKey: YNOMZLGEMFKAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 250714-62-6
• MDL Number: MFCD00173004
• PubChem SID: 161002932
• PubChem CID: 2765046

CALCULATED PROPERTIES

• Acid pKa: 3.235457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86605114
• LogD (pH = 7.4): -0.33689606
• Log P: 3.1100712
• Molar Refractivity: 83.1149 cm^3
• Polarizability: 33.19089 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 142 °C; 141-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%