2,4,5-trifluorobenzene-1-sulfonamide

• ChemBase ID: 8184
• Molecular Formular: C6H4F3NO2S
• Molecular Mass: 211.1616696
• Monoisotopic Mass: 210.99148403
• SMILES: c1(c(cc(c(c1)S(=O)(=O)N)F)F)F
• Canonical SMILES: Fc1cc(c(cc1F)F)S(=O)(=O)N
• InChI: InChI=1S/C6H4F3NO2S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(H2,10,11,12)
• InChIKey: DJZNADBWJLAUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluorobenzene-1-sulfonamide
• IUPAC Traditional name: 2,4,5-trifluorobenzenesulfonamide
• Synonyms: 2,4,5-Trifluorobenzenesulfonamide; 2,4,5-Trifluorobenzenesulphonamide

Database IDs

• CAS Number: 287172-63-8
• MDL Number: MFCD01569462
• PubChem SID: 160971491
• PubChem CID: 2776974

CALCULATED PROPERTIES

• Acid pKa: 7.5429983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0039148
• LogD (pH = 7.4): 0.8062381
• Log P: 1.0073824
• Molar Refractivity: 38.8651 cm^3
• Polarizability: 15.160381 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false