2-difluoromethanesulfonylpyridine

• ChemBase ID: 167460
• Molecular Formular: C6H5F2NO2S
• Molecular Mass: 193.1712064
• Monoisotopic Mass: 193.00090585
• SMILES: FC(S(=O)(=O)c1ncccc1)F
• Canonical SMILES: FC(S(=O)(=O)c1ccccn1)F
• InChI: InChI=1S/C6H5F2NO2S/c7-6(8)12(10,11)5-3-1-2-4-9-5/h1-4,6H
• InChIKey: YRQNSTAWTLXCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-difluoromethanesulfonylpyridine
• IUPAC Traditional name: 2-difluoromethanesulfonylpyridine
• Synonyms: Difluoromethyl 2-Pyridyl Sulfone; 2-[(Difluoromethyl)sulfonyl]pyridine

Database IDs

• CAS Number: 1219454-89-3
• PubChem SID: 162261593
• PubChem CID: 46188280

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7889007
• LogD (pH = 7.4): 1.7889007
• Log P: 1.7889007
• Molar Refractivity: 37.9994 cm^3
• Polarizability: 15.14935 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D446180

2-[(Difluoromethyl)sulfonyl]pyridine is a new novel gem-difluoroolefination reagent for both aldehydes and ketones.

REFERENCES

• McDonald, I., et al.: J. Med. Chem., 28, 186 (1985)
• Edwards, M., et al.: Tetrahedron Lett., 31, 5571 (1985)
• Altenburger, J., et al.: Biorg. Med. Chem., 12, 1713 (1985)