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

• ChemBase ID: 814288
• Molecular Formular: C6H4ClF3N2O2S
• Molecular Mass: 260.6213696
• Monoisotopic Mass: 259.96341072
• SMILES: C(S(=O)(=O)Cl)c1cnc(nc1)C(F)(F)F
• Canonical SMILES: FC(c1ncc(cn1)CS(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C6H4ClF3N2O2S/c7-15(13,14)3-4-1-11-5(12-2-4)6(8,9)10/h1-2H,3H2
• InChIKey: GKMCOZBOHQKLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196155-63-1

CALCULATED PROPERTIES

• Acid pKa: 16.056917
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4411659
• LogD (pH = 7.4): 1.4411659
• Log P: 1.4411659
• Molar Refractivity: 47.1385 cm^3
• Polarizability: 18.16676 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%