2-[5-(trifluoromethyl)pyrazin-2-yl]ethane-1-sulfonyl chloride

• ChemBase ID: 814332
• Molecular Formular: C7H6ClF3N2O2S
• Molecular Mass: 274.6479496
• Monoisotopic Mass: 273.97906078
• SMILES: C(Cc1cnc(cn1)C(F)(F)F)S(=O)(=O)Cl
• Canonical SMILES: FC(c1ncc(nc1)CCS(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C7H6ClF3N2O2S/c8-16(14,15)2-1-5-3-13-6(4-12-5)7(9,10)11/h3-4H,1-2H2
• InChIKey: PHMLSXGKBVCHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)pyrazin-2-yl]ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-[5-(trifluoromethyl)pyrazin-2-yl]ethanesulfonyl chloride
• Synonyms: 2-(5-(trifluoromethyl)pyrazin-2-yl)ethanesulfonyl chloride

Database IDs

• CAS Number: 1196153-77-1

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8285235
• LogD (pH = 7.4): 0.82852364
• Log P: 0.82852364
• Molar Refractivity: 50.3047 cm^3
• Polarizability: 19.923851 Å^3
• Polar Surface Area: 59.92 Å^2

PROPERTIES

Product Information

• Purity: 98%