6-(2,2,2-trifluoroethoxy)pyridine-3-sulfonyl chloride

• ChemBase ID: 247192
• Molecular Formular: C7H5ClF3NO3S
• Molecular Mass: 275.6327096
• Monoisotopic Mass: 274.96307637
• SMILES: S(=O)(=O)(c1cnc(OCC(F)(F)F)cc1)Cl
• Canonical SMILES: FC(COc1ccc(cn1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C7H5ClF3NO3S/c8-16(13,14)5-1-2-6(12-3-5)15-4-7(9,10)11/h1-3H,4H2
• InChIKey: QEDNFZJYFXUQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,2-trifluoroethoxy)pyridine-3-sulfonyl chloride
• IUPAC Traditional name: 6-(2,2,2-trifluoroethoxy)pyridine-3-sulfonyl chloride
• Synonyms: 6-(2,2,2-trifluoroethoxy)pyridine-3-sulfonyl chloride

Database IDs

• PubChem SID: 164303102
• PubChem CID: 71758166

CALCULATED PROPERTIES

• Acid pKa: 19.82552
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0937588
• LogD (pH = 7.4): 2.0937588
• Log P: 2.0937588
• Molar Refractivity: 50.3221 cm^3
• Polarizability: 19.679255 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.286

Product Information

• Purity: 95%