2-benzenesulfonamido-4-chlorobenzoic acid

• ChemBase ID: 269605
• Molecular Formular: C13H10ClNO4S
• Molecular Mass: 311.7408
• Monoisotopic Mass: 311.00190649
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)ccc(c1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)NS(=O)(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C13H10ClNO4S/c14-9-6-7-11(13(16)17)12(8-9)15-20(18,19)10-4-2-1-3-5-10/h1-8,15H,(H,16,17)
• InChIKey: QTUISZDXQYLLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzenesulfonamido-4-chlorobenzoic acid
• IUPAC Traditional name: 2-benzenesulfonamido-4-chlorobenzoic acid
• Synonyms: 2-benzenesulfonamido-4-chlorobenzoic acid

Database IDs

• MDL Number: MFCD09045050
• PubChem SID: 164325515
• PubChem CID: 16772724

CALCULATED PROPERTIES

• Acid pKa: 4.024708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2357239
• LogD (pH = 7.4): -0.52240115
• Log P: 2.7225387
• Molar Refractivity: 74.9512 cm^3
• Polarizability: 29.481459 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.988

Product Information

• Purity: 95%