5-[benzyl(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid

• ChemBase ID: 232438
• Molecular Formular: C20H15Cl2NO4S
• Molecular Mass: 436.3084
• Monoisotopic Mass: 435.00988433
• SMILES: S(=O)(=O)(N(c1ccc(cc1)Cl)Cc1ccccc1)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)Cc1ccccc1
• InChI: InChI=1S/C20H15Cl2NO4S/c21-15-6-8-16(9-7-15)23(13-14-4-2-1-3-5-14)28(26,27)17-10-11-19(22)18(12-17)20(24)25/h1-12H,13H2,(H,24,25)
• InChIKey: FIGVHVKELRTVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[benzyl(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid
• IUPAC Traditional name: 5-[benzyl(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid
• Synonyms: 5-[Benzyl-(4-chloro-phenyl)-sulfamoyl]-2-chloro-benzoic acid

Database IDs

• MDL Number: MFCD04614617
• PubChem SID: 164288348
• PubChem CID: 3739036

CALCULATED PROPERTIES

• Acid pKa: 2.7392058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.581499
• LogD (pH = 7.4): 1.7762213
• Log P: 5.2747326
• Molar Refractivity: 109.2653 cm^3
• Polarizability: 42.755207 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.513

Product Information

• Purity: 95%