(2-methoxypyridin-4-yl)methanesulfonyl chloride

• ChemBase ID: 813749
• Molecular Formular: C7H8ClNO3S
• Molecular Mass: 221.66132
• Monoisotopic Mass: 220.9913418
• SMILES: C(S(=O)(=O)Cl)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H8ClNO3S/c1-12-7-4-6(2-3-9-7)5-13(8,10)11/h2-4H,5H2,1H3
• InChIKey: KEHHNTNPYJYWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060816-42-3

CALCULATED PROPERTIES

• Acid pKa: 17.725073
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8998512
• LogD (pH = 7.4): 0.900787
• Log P: 0.9007989
• Molar Refractivity: 49.4594 cm^3
• Polarizability: 19.986052 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%