2-(3-chlorobenzenesulfonamido)-2-phenylacetic acid

• ChemBase ID: 268321
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: S(=O)(=O)(NC(C(=O)O)c1ccccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H12ClNO4S/c15-11-7-4-8-12(9-11)21(19,20)16-13(14(17)18)10-5-2-1-3-6-10/h1-9,13,16H,(H,17,18)
• InChIKey: CDFCZDZCVNWPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorobenzenesulfonamido)-2-phenylacetic acid
• IUPAC Traditional name: 3-chlorobenzenesulfonamido(phenyl)acetic acid
• Synonyms: 2-[(3-chlorobenzene)sulfonamido]-2-phenylacetic acid

Database IDs

• MDL Number: MFCD13358808
• PubChem SID: 164324231
• PubChem CID: 43089615

CALCULATED PROPERTIES

• Acid pKa: 3.037198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39281014
• LogD (pH = 7.4): -0.6519596
• Log P: 2.82141
• Molar Refractivity: 78.3599 cm^3
• Polarizability: 31.332876 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 3.191

Product Information

• Purity: 95%