[6-(trifluoromethyl)pyridin-3-yl]methanesulfonyl chloride

• ChemBase ID: 814279
• Molecular Formular: C7H5ClF3NO2S
• Molecular Mass: 259.6333096
• Monoisotopic Mass: 258.96816175
• SMILES: C(S(=O)(=O)Cl)c1cnc(cc1)C(F)(F)F
• Canonical SMILES: ClS(=O)(=O)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO2S/c8-15(13,14)4-5-1-2-6(12-3-5)7(9,10)11/h1-3H,4H2
• InChIKey: SDURBVICPBSGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(trifluoromethyl)pyridin-3-yl]methanesulfonyl chloride
• IUPAC Traditional name: [6-(trifluoromethyl)pyridin-3-yl]methanesulfonyl chloride
• Synonyms: (6-(trifluoromethyl)pyridin-3-yl)methanesulfonyl chloride

Database IDs

• CAS Number: 1196152-24-5

CALCULATED PROPERTIES

• Acid pKa: 17.456095
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7276942
• LogD (pH = 7.4): 1.7277112
• Log P: 1.7277114
• Molar Refractivity: 48.2844 cm^3
• Polarizability: 18.90216 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%