N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide

• ChemBase ID: 301147
• Molecular Formular: C13H10F3NO3S
• Molecular Mass: 317.2836096
• Monoisotopic Mass: 317.03334885
• SMILES: c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)NS(=O)(=O)c1ccccc1)(F)F
• InChI: InChI=1S/C13H10F3NO3S/c14-13(15,16)20-11-8-6-10(7-9-11)17-21(18,19)12-4-2-1-3-5-12/h1-9,17H
• InChIKey: LYZDWFRBWDEBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
• IUPAC Traditional name: N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
• Synonyms: N-[4-(Trifluoromethoxy)phenyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD05093543

CALCULATED PROPERTIES

• Acid pKa: 7.9777603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8907444
• LogD (pH = 7.4): 3.8030434
• Log P: 3.8920226
• Molar Refractivity: 65.9605 cm^3
• Polarizability: 27.097748 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• 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%