4-(trifluoromethyl)pyridine-3-sulfonyl chloride

• ChemBase ID: 815123
• Molecular Formular: C6H3ClF3NO2S
• Molecular Mass: 245.6067296
• Monoisotopic Mass: 244.95251168
• SMILES: n1cc(c(cc1)C(F)(F)F)S(=O)(=O)Cl
• Canonical SMILES: FC(c1ccncc1S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C6H3ClF3NO2S/c7-14(12,13)5-3-11-2-1-4(5)6(8,9)10/h1-3H
• InChIKey: VFJOQYGYBJRSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridine-3-sulfonyl chloride
• IUPAC Traditional name: 4-(trifluoromethyl)pyridine-3-sulfonyl chloride
• Synonyms: 4-(trifluoromethyl)pyridine-3-sulfonyl chloride

Database IDs

• CAS Number: 533932-27-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5797231
• LogD (pH = 7.4): 1.5797249
• Log P: 1.5797249
• Molar Refractivity: 44.069 cm^3
• Polarizability: 17.10775 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%