N-(2-chlorophenyl)-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 299495
• Molecular Formular: C13H9ClF3NO2S
• Molecular Mass: 335.7292696
• Monoisotopic Mass: 334.99946187
• SMILES: c1ccc(c(c1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccccc1NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H9ClF3NO2S/c14-11-3-1-2-4-12(11)18-21(19,20)10-7-5-9(6-8-10)13(15,16)17/h1-8,18H
• InChIKey: PLQCOBLGQIREQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(2-chlorophenyl)-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-(2-Chlorophenyl)-4-(trifluoromethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD22380726
• PubChem SID: 180685026
• PubChem CID: 8497330

CALCULATED PROPERTIES

• Acid pKa: 8.884834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9426458
• LogD (pH = 7.4): 3.9304292
• Log P: 3.9428043
• Molar Refractivity: 73.6687 cm^3
• Polarizability: 28.305325 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%