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

• ChemBase ID: 232439
• Molecular Formular: C20H15Cl2NO4S
• Molecular Mass: 436.3084
• Monoisotopic Mass: 435.00988433
• SMILES: S(=O)(=O)(N(c1c(Cl)cccc1)Cc1ccccc1)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: Clc1ccccc1N(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)Cc1ccccc1
• InChI: InChI=1S/C20H15Cl2NO4S/c21-17-11-10-15(12-16(17)20(24)25)28(26,27)23(13-14-6-2-1-3-7-14)19-9-5-4-8-18(19)22/h1-12H,13H2,(H,24,25)
• InChIKey: JADXAIGOQPLWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04614618
• PubChem SID: 164288349
• PubChem CID: 5003977

CALCULATED PROPERTIES

• Acid pKa: 2.7391791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5814764
• LogD (pH = 7.4): 1.7762195
• Log P: 5.2747326
• Molar Refractivity: 109.2653 cm^3
• Polarizability: 42.77265 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.683

Product Information

• Purity: 95%