2,3,4-trifluorobenzene-1-sulfonamide

• ChemBase ID: 98463
• Molecular Formular: C6H4F3NO2S
• Molecular Mass: 211.1616696
• Monoisotopic Mass: 210.99148403
• SMILES: S(=O)(=O)(c1c(c(c(cc1)F)F)F)N
• Canonical SMILES: Fc1ccc(c(c1F)F)S(=O)(=O)N
• InChI: InChI=1S/C6H4F3NO2S/c7-3-1-2-4(13(10,11)12)6(9)5(3)8/h1-2H,(H2,10,11,12)
• InChIKey: CDJWMINTCGWSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trifluorobenzene-1-sulfonamide
• IUPAC Traditional name: 2,3,4-trifluorobenzenesulfonamide
• Synonyms: 2,3,4-Trifluorobenzenesulphonamide; 2,3,4-trifluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD03094300
• PubChem SID: 162084889
• PubChem CID: 2778424

CALCULATED PROPERTIES

• Acid pKa: 7.5953293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0043068
• LogD (pH = 7.4): 0.8236182
• Log P: 1.0073824
• Molar Refractivity: 38.8651 cm^3
• Polarizability: 15.1581545 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 326 - 328°C
• Hydrophobicity(logP): 0.957

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%