2-(trifluoromethyl)pyridine-4-sulfonyl chloride

• ChemBase ID: 814853
• Molecular Formular: C6H3ClF3NO2S
• Molecular Mass: 245.6067296
• Monoisotopic Mass: 244.95251168
• SMILES: n1c(cc(cc1)S(=O)(=O)Cl)C(F)(F)F
• Canonical SMILES: FC(c1nccc(c1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C6H3ClF3NO2S/c7-14(12,13)4-1-2-11-5(3-4)6(8,9)10/h1-3H
• InChIKey: BPEURWSCSCKPMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyridine-4-sulfonyl chloride
• IUPAC Traditional name: 2-(trifluoromethyl)pyridine-4-sulfonyl chloride
• Synonyms: 2-(trifluoromethyl)pyridine-4-sulfonyl chloride

Database IDs

• CAS Number: 1060811-17-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9655752
• LogD (pH = 7.4): 1.9655752
• Log P: 1.9655752
• Molar Refractivity: 43.697 cm^3
• Polarizability: 17.11032 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%