6-(2,2,2-trifluoroethoxy)pyridine-3-sulfonamide

• ChemBase ID: 247193
• Molecular Formular: C7H7F3N2O3S
• Molecular Mass: 256.2022896
• Monoisotopic Mass: 256.01294775
• SMILES: S(=O)(=O)(c1cnc(OCC(F)(F)F)cc1)N
• Canonical SMILES: FC(COc1ccc(cn1)S(=O)(=O)N)(F)F
• InChI: InChI=1S/C7H7F3N2O3S/c8-7(9,10)4-15-6-2-1-5(3-12-6)16(11,13)14/h1-3H,4H2,(H2,11,13,14)
• InChIKey: MOMIXSWGFPHDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,2-trifluoroethoxy)pyridine-3-sulfonamide
• IUPAC Traditional name: 6-(2,2,2-trifluoroethoxy)pyridine-3-sulfonamide
• Synonyms: 6-(2,2,2-trifluoroethoxy)pyridine-3-sulfonamide

Database IDs

• PubChem SID: 164303103
• PubChem CID: 71758167

CALCULATED PROPERTIES

• Acid pKa: 9.820876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7534682
• LogD (pH = 7.4): 0.75202984
• Log P: 0.75348663
• Molar Refractivity: 48.2858 cm^3
• Polarizability: 18.832905 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.312

Product Information

• Purity: 95%