N-(3,4-difluorophenyl)-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 299653
• Molecular Formular: C13H8F5NO2S
• Molecular Mass: 337.265136
• Monoisotopic Mass: 337.0195906
• SMILES: c1cc(ccc1C(F)(F)F)S(=O)(=O)Nc1ccc(c(c1)F)F
• Canonical SMILES: Fc1ccc(cc1F)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H8F5NO2S/c14-11-6-3-9(7-12(11)15)19-22(20,21)10-4-1-8(2-5-10)13(16,17)18/h1-7,19H
• InChIKey: YRCPXIVLZNBNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(3,4-difluorophenyl)-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-(3,4-Difluorophenyl)-4-(trifluoromethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD22682913
• PubChem SID: 180685184
• PubChem CID: 26969974

CALCULATED PROPERTIES

• Acid pKa: 7.736265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6219375
• LogD (pH = 7.4): 3.4817562
• Log P: 3.6241634
• Molar Refractivity: 69.2967 cm^3
• Polarizability: 26.041153 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
• TSCA Listed: 否
• 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%