2,4,6-trifluorobenzene-1-sulfonamide

• ChemBase ID: 96988
• Molecular Formular: C6H4F3NO2S
• Molecular Mass: 211.1616696
• Monoisotopic Mass: 210.99148403
• SMILES: S(=O)(=O)(c1c(cc(cc1F)F)F)N
• Canonical SMILES: Fc1cc(F)cc(c1S(=O)(=O)N)F
• InChI: InChI=1S/C6H4F3NO2S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H,(H2,10,11,12)
• InChIKey: NCXOYFPLTVBANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluorobenzene-1-sulfonamide
• IUPAC Traditional name: 2,4,6-trifluorobenzenesulfonamide
• Synonyms: 2,4,6-Trifluorobenzenesulphonamide

Database IDs

• MDL Number: MFCD01940428
• PubChem SID: 162083620
• PubChem CID: 2778291

CALCULATED PROPERTIES

• Acid pKa: 6.943929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99380904
• LogD (pH = 7.4): 0.54353493
• Log P: 1.0073824
• Molar Refractivity: 38.8651 cm^3
• Polarizability: 15.162828 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112°C

Safety Information

• Storage Warning: Irritant