4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228472
• Molecular Formular: C13H8Cl3NO4S
• Molecular Mass: 380.63092
• Monoisotopic Mass: 378.92396178
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)Nc1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)NS(=O)(=O)c1cc(ccc1Cl)C(=O)O)Cl
• InChI: InChI=1S/C13H8Cl3NO4S/c14-8-2-4-9(15)11(6-8)17-22(20,21)12-5-7(13(18)19)1-3-10(12)16/h1-6,17H,(H,18,19)
• InChIKey: UUYRUEZVHAGNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoic acid
• Synonyms: 4-Chloro-3-(2,5-dichloro-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02708233
• PubChem SID: 164284382
• PubChem CID: 3810386

CALCULATED PROPERTIES

• Acid pKa: 3.7925513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2205923
• LogD (pH = 7.4): 0.61518097
• Log P: 3.930628
• Molar Refractivity: 84.5608 cm^3
• Polarizability: 33.409344 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.219

Product Information

• Purity: 95%