4-fluoro-2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 24262
• Molecular Formular: C7H5F4NO2S
• Molecular Mass: 243.1787128
• Monoisotopic Mass: 242.99771229
• SMILES: c1(c(cc(cc1)F)C(F)(F)F)S(=O)(=O)N
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)S(=O)(=O)N
• InChI: InChI=1S/C7H5F4NO2S/c8-4-1-2-6(15(12,13)14)5(3-4)7(9,10)11/h1-3H,(H2,12,13,14)
• InChIKey: KBGBZUYUQBXKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-2-(trifluoromethyl)benzenesulfonamide
• Synonyms: 4-fluoro-2-(trifluoromethyl)benzene-1-sulfonamide; 4-Fluoro-2-(trifluoromethyl)benzenesulfonamide; 4-Fluoro-2-(trifluoromethyl)benzenesulfonamide; 4-氟-2-(三氟甲基)苯磺酰胺

Database IDs

• MDL Number: MFCD10687237
• PubChem SID: 160987569
• PubChem CID: 28306937

CALCULATED PROPERTIES

• Acid pKa: 8.516208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5994565
• LogD (pH = 7.4): 1.5715772
• Log P: 1.599827
• Molar Refractivity: 44.406 cm^3
• Polarizability: 16.945707 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C; 166-168°C; 166-168°C
• Hydrophobicity(logP): 1.348

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%