2-(chloromethyl)-5-methanesulfonylpyridine

• ChemBase ID: 814416
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: n1c(ccc(c1)S(=O)(=O)C)CCl
• Canonical SMILES: ClCc1ccc(cn1)S(=O)(=O)C
• InChI: InChI=1S/C7H8ClNO2S/c1-12(10,11)7-3-2-6(4-8)9-5-7/h2-3,5H,4H2,1H3
• InChIKey: DDUPPYNRMUFZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-methanesulfonylpyridine
• IUPAC Traditional name: 2-(chloromethyl)-5-methanesulfonylpyridine
• Synonyms: 2-(chloromethyl)-5-(methylsulfonyl)pyridine

Database IDs

• CAS Number: 1196151-88-8

CALCULATED PROPERTIES

• Acid pKa: 19.608343
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26459515
• LogD (pH = 7.4): 0.2645959
• Log P: 0.2645959
• Molar Refractivity: 47.2494 cm^3
• Polarizability: 19.153614 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%