4-chloro-3-{[(4-sulfamoylphenyl)methyl]sulfamoyl}benzoic acid

• ChemBase ID: 250977
• Molecular Formular: C14H13ClN2O6S2
• Molecular Mass: 404.84582
• Monoisotopic Mass: 403.99035583
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)NCc1ccc(cc1)S(=O)(=O)N)C(=O)O
• InChI: InChI=1S/C14H13ClN2O6S2/c15-12-6-3-10(14(18)19)7-13(12)25(22,23)17-8-9-1-4-11(5-2-9)24(16,20)21/h1-7,17H,8H2,(H,18,19)(H2,16,20,21)
• InChIKey: VFBBWVHYYRJPCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{[(4-sulfamoylphenyl)methyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 4-chloro-3-{[(4-sulfamoylphenyl)methyl]sulfamoyl}benzoic acid
• Synonyms: 4-chloro-3-{[(4-sulfamoylphenyl)methyl]sulfamoyl}benzoic acid

Database IDs

• MDL Number: MFCD06367429
• PubChem SID: 164306887
• PubChem CID: 2440888

CALCULATED PROPERTIES

• Acid pKa: 3.7940404
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.31296262
• LogD (pH = 7.4): -1.8782866
• Log P: 1.3950841
• Molar Refractivity: 91.9441 cm^3
• Polarizability: 36.763912 Å^3
• Polar Surface Area: 143.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.592

Product Information

• Purity: 95%