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

• ChemBase ID: 232525
• Molecular Formular: C20H15Cl2NO4S
• Molecular Mass: 436.3084
• Monoisotopic Mass: 435.00988433
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(c1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N(c1ccccc1Cl)Cc1ccccc1)Cl
• InChI: InChI=1S/C20H15Cl2NO4S/c21-16-8-4-5-9-18(16)23(13-14-6-2-1-3-7-14)28(26,27)19-12-15(20(24)25)10-11-17(19)22/h1-12H,13H2,(H,24,25)
• InChIKey: VWALOHMLLBRUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
• IUPAC Traditional name: 3-[benzyl(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
• Synonyms: 3-{[benzyl(2-chlorophenyl)amino]sulfonyl}-4-chlorobenzoic acid

Database IDs

• MDL Number: MFCD04614719
• PubChem SID: 164288435
• PubChem CID: 3866743

CALCULATED PROPERTIES

• Acid pKa: 3.7915728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.564397
• LogD (pH = 7.4): 2.0085
• Log P: 5.2747326
• Molar Refractivity: 109.2653 cm^3
• Polarizability: 42.780174 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.983

Product Information

• Purity: 95%