4-chloro-N-(2,5-dichlorophenyl)benzene-1-sulfonamide

• ChemBase ID: 299151
• Molecular Formular: C12H8Cl3NO2S
• Molecular Mass: 336.62142
• Monoisotopic Mass: 334.93413254
• SMILES: c1cc(ccc1S(=O)(=O)Nc1cc(ccc1Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C12H8Cl3NO2S/c13-8-1-4-10(5-2-8)19(17,18)16-12-7-9(14)3-6-11(12)15/h1-7,16H
• InChIKey: LIFCXMXVGPATSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2,5-dichlorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(2,5-dichlorophenyl)benzenesulfonamide
• Synonyms: 2',5',4-Trichlorobenzenesulfonanilide; 4-Chloro-N-(2,5-dichlorophenyl)benzenesulfonamide

Database IDs

• CAS Number: 14738-06-8
• PubChem SID: 180684682
• PubChem CID: 310132

CALCULATED PROPERTIES

• Acid pKa: 8.800642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2728524
• LogD (pH = 7.4): 4.2580795
• Log P: 4.273045
• Molar Refractivity: 77.3046 cm^3
• Polarizability: 30.921967 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%