4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 299718
• Molecular Formular: C14H9F6NO2S
• Molecular Mass: 369.2821792
• Monoisotopic Mass: 369.02581885
• SMILES: c1cc(ccc1C(F)(F)F)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F)(F)F
• InChI: InChI=1S/C14H9F6NO2S/c15-13(16,17)9-1-5-11(6-2-9)21-24(22,23)12-7-3-10(4-8-12)14(18,19)20/h1-8,21H
• InChIKey: SWMIHNZXBGWEHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
• Synonyms: 4-(Trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD22682916
• PubChem SID: 180685249
• PubChem CID: 287041

CALCULATED PROPERTIES

• Acid pKa: 7.835369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.214835
• LogD (pH = 7.4): 4.098654
• Log P: 4.216608
• Molar Refractivity: 74.8376 cm^3
• Polarizability: 27.806477 Å^3
• Polar Surface Area: 46.17 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
• 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%