N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

• ChemBase ID: 301560
• Molecular Formular: C13H10F3NO2S
• Molecular Mass: 301.2842096
• Monoisotopic Mass: 301.03843423
• SMILES: c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)NS(=O)(=O)c1ccccc1)(F)F
• InChI: InChI=1S/C13H10F3NO2S/c14-13(15,16)10-6-8-11(9-7-10)17-20(18,19)12-4-2-1-3-5-12/h1-9,17H
• InChIKey: QAEZXLVHZIUBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
• IUPAC Traditional name: N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
• Synonyms: N-[4-(Trifluoromethyl)phenyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD03551459

CALCULATED PROPERTIES

• Acid pKa: 7.8574734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3370743
• LogD (pH = 7.4): 3.225763
• Log P: 3.3387597
• Molar Refractivity: 68.8639 cm^3
• Polarizability: 26.32657 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%