(2-methylpyridin-4-yl)methanesulfonyl chloride

• ChemBase ID: 814284
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: C(S(=O)(=O)Cl)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H8ClNO2S/c1-6-4-7(2-3-9-6)5-12(8,10)11/h2-4H,5H2,1H3
• InChIKey: NIISSNXFCNKCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpyridin-4-yl)methanesulfonyl chloride
• IUPAC Traditional name: (2-methylpyridin-4-yl)methanesulfonyl chloride
• Synonyms: (2-methylpyridin-4-yl)methanesulfonyl chloride

Database IDs

• CAS Number: 1196146-20-9

CALCULATED PROPERTIES

• Acid pKa: 18.326427
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19644752
• LogD (pH = 7.4): 0.5867615
• Log P: 0.5953828
• Molar Refractivity: 47.2742 cm^3
• Polarizability: 19.173376 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%