5-methoxypyridine-3-sulfonyl chloride

• ChemBase ID: 814969
• Molecular Formular: C6H6ClNO3S
• Molecular Mass: 207.63474
• Monoisotopic Mass: 206.97569174
• SMILES: n1cc(cc(c1)OC)S(=O)(=O)Cl
• Canonical SMILES: COc1cncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H6ClNO3S/c1-11-5-2-6(4-8-3-5)12(7,9)10/h2-4H,1H3
• InChIKey: MEWACWWEPVHVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyridine-3-sulfonyl chloride
• IUPAC Traditional name: 5-methoxypyridine-3-sulfonyl chloride
• Synonyms: 5-methoxypyridine-3-sulfonyl chloride

Database IDs

• CAS Number: 1060801-85-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.54420364
• LogD (pH = 7.4): 0.5442051
• Log P: 0.5442051
• Molar Refractivity: 44.5585 cm^3
• Polarizability: 18.138124 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%