3-[benzyl(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid

• ChemBase ID: 228717
• Molecular Formular: C20H15Cl2NO4S
• Molecular Mass: 436.3084
• Monoisotopic Mass: 435.00988433
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(c1ccc(cc1)Cl)Cc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)N(S(=O)(=O)c1cc(ccc1Cl)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H15Cl2NO4S/c21-16-7-9-17(10-8-16)23(13-14-4-2-1-3-5-14)28(26,27)19-12-15(20(24)25)6-11-18(19)22/h1-12H,13H2,(H,24,25)
• InChIKey: FEANSCVRNAJACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
• IUPAC Traditional name: 3-[benzyl(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
• Synonyms: 3-[Benzyl-(4-chloro-phenyl)-sulfamoyl]-4-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03480190
• PubChem SID: 164284627
• PubChem CID: 2357151

CALCULATED PROPERTIES

• Acid pKa: 3.7916002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5644238
• LogD (pH = 7.4): 2.0085127
• Log P: 5.2747326
• Molar Refractivity: 109.2653 cm^3
• Polarizability: 42.762726 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.813

Product Information

• Purity: 95%