N-(3-chloro-4-methylphenyl)-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 299460
• Molecular Formular: C14H11ClF3NO2S
• Molecular Mass: 349.7558496
• Monoisotopic Mass: 349.01511194
• SMILES: Cc1ccc(cc1Cl)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1Cl)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H11ClF3NO2S/c1-9-2-5-11(8-13(9)15)19-22(20,21)12-6-3-10(4-7-12)14(16,17)18/h2-8,19H,1H3
• InChIKey: QZMPMMJBUBWWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methylphenyl)-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(3-chloro-4-methylphenyl)-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-(3-Chloro-4-methylphenyl)-4-(trifluoromethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD07957283
• PubChem SID: 180684991
• PubChem CID: 3826202

CALCULATED PROPERTIES

• Acid pKa: 7.8603363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.454551
• LogD (pH = 7.4): 4.3438587
• Log P: 4.456226
• Molar Refractivity: 78.7099 cm^3
• Polarizability: 30.03405 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%