2-(4-chlorobenzenesulfonamido)benzoic acid

• ChemBase ID: 228447
• Molecular Formular: C13H10ClNO4S
• Molecular Mass: 311.7408
• Monoisotopic Mass: 311.00190649
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H10ClNO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: OWHRRXDJMFQNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonamido)benzoic acid
• Synonyms: 2-(4-Chloro-benzenesulfonylamino)-benzoic acid

Database IDs

• CAS Number: 51012-31-8
• MDL Number: MFCD00553026
• PubChem SID: 164284357
• PubChem CID: 362690

CALCULATED PROPERTIES

• Acid pKa: 4.033586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2445619
• LogD (pH = 7.4): -0.49458376
• Log P: 2.7225387
• Molar Refractivity: 74.9512 cm^3
• Polarizability: 29.481056 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 4.047

Product Information

• Purity: 95%