6-chloro-4-methylpyridine-3-sulfonyl chloride

• ChemBase ID: 798238
• Molecular Formular: C6H5Cl2NO2S
• Molecular Mass: 226.0804
• Monoisotopic Mass: 224.94180477
• SMILES: n1cc(c(cc1Cl)C)S(=O)(=O)Cl
• Canonical SMILES: Clc1ncc(c(c1)C)S(=O)(=O)Cl
• InChI: InChI=1S/C6H5Cl2NO2S/c1-4-2-6(7)9-3-5(4)12(8,10)11/h2-3H,1H3
• InChIKey: BYILBFFYTJJANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methylpyridine-3-sulfonyl chloride
• IUPAC Traditional name: 6-chloro-4-methylpyridine-3-sulfonyl chloride
• Synonyms: 6-CHLORO-4-METHYLPYRIDINE-3-SULFONYL CHLORIDE

Database IDs

• CAS Number: 889944-76-7

CALCULATED PROPERTIES

• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0395195
• LogD (pH = 7.4): 2.0395195
• Log P: 2.0395195
• Molar Refractivity: 49.0026 cm^3
• Polarizability: 19.348007 Å^3

PROPERTIES

Product Information

• Purity: 97%