4-fluoro-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 24254
• Molecular Formular: C7H5F4NO2S
• Molecular Mass: 243.1787128
• Monoisotopic Mass: 242.99771229
• SMILES: c1(cc(c(cc1)F)C(F)(F)F)S(=O)(=O)N
• Canonical SMILES: Fc1ccc(cc1C(F)(F)F)S(=O)(=O)N
• InChI: InChI=1S/C7H5F4NO2S/c8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11/h1-3H,(H2,12,13,14)
• InChIKey: QJANYMHEGRILIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: 4-fluoro-3-(trifluoromethyl)benzene-1-sulfonamide; 4-Fluoro-3-(trifluoromethyl)benzenesulfonamide

Database IDs

• CAS Number: 1008304-87-7
• MDL Number: MFCD10687234
• PubChem SID: 160987561
• PubChem CID: 28306931

CALCULATED PROPERTIES

• Acid pKa: 9.637189
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5997989
• LogD (pH = 7.4): 1.5976057
• Log P: 1.599827
• Molar Refractivity: 44.406 cm^3
• Polarizability: 16.944323 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C; 161-163°C
• Hydrophobicity(logP): 1.848

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%