3,5-bis(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 93743
• Molecular Formular: C8H5F6NO2S
• Molecular Mass: 293.1862192
• Monoisotopic Mass: 292.99451873
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N
• Canonical SMILES: FC(c1cc(cc(c1)S(=O)(=O)N)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H5F6NO2S/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h1-3H,(H2,15,16,17)
• InChIKey: UQRLSJLFAHCJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)benzenesulfonamide
• Synonyms: 3,5-Bis(trifluoromethyl)benzene sulphonamide

Database IDs

• MDL Number: MFCD01935138
• PubChem SID: 162080409
• PubChem CID: 2783165

CALCULATED PROPERTIES

• Log P: 2.3349736
• Molar Refractivity: 50.1633 cm^3
• Polarizability: 18.719595 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.856735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3349566
• LogD (pH = 7.4): 2.333632

PROPERTIES

Safety Information

• Storage Warning: Irritant