[5-(trifluoromethyl)pyrazin-2-yl]methanesulfonyl chloride

• ChemBase ID: 814326
• Molecular Formular: C6H4ClF3N2O2S
• Molecular Mass: 260.6213696
• Monoisotopic Mass: 259.96341072
• SMILES: C(S(=O)(=O)Cl)c1cnc(cn1)C(F)(F)F
• Canonical SMILES: FC(c1ncc(nc1)CS(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C6H4ClF3N2O2S/c7-15(13,14)3-4-1-12-5(2-11-4)6(8,9)10/h1-2H,3H2
• InChIKey: CEIFRPJVDSWEFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyrazin-2-yl]methanesulfonyl chloride
• IUPAC Traditional name: [5-(trifluoromethyl)pyrazin-2-yl]methanesulfonyl chloride
• Synonyms: (5-(trifluoromethyl)pyrazin-2-yl)methanesulfonyl chloride

Database IDs

• CAS Number: 1196156-99-6

CALCULATED PROPERTIES

• Acid pKa: 15.828566
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89588934
• LogD (pH = 7.4): 0.89588934
• Log P: 0.89588934
• Molar Refractivity: 45.8529 cm^3
• Polarizability: 18.161497 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%