5-(trifluoromethyl)pyridine-2-sulfonamide

• ChemBase ID: 241686
• Molecular Formular: C6H5F3N2O2S
• Molecular Mass: 226.1763096
• Monoisotopic Mass: 226.00238307
• SMILES: S(=O)(=O)(c1ncc(C(F)(F)F)cc1)N
• Canonical SMILES: FC(c1ccc(nc1)S(=O)(=O)N)(F)F
• InChI: InChI=1S/C6H5F3N2O2S/c7-6(8,9)4-1-2-5(11-3-4)14(10,12)13/h1-3H,(H2,10,12,13)
• InChIKey: ALVGBQAQQGTDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyridine-2-sulfonamide
• IUPAC Traditional name: 5-(trifluoromethyl)pyridine-2-sulfonamide
• Synonyms: 5-(trifluoromethyl)pyridine-2-sulfonamide

Database IDs

• MDL Number: MFCD16093792
• PubChem SID: 164297596
• PubChem CID: 444983

CALCULATED PROPERTIES

• Acid pKa: 8.872378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83374697
• LogD (pH = 7.4): 0.8211818
• Log P: 0.83391017
• Molar Refractivity: 42.3462 cm^3
• Polarizability: 16.264921 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.815

Product Information

• Purity: 95%