2-chloro-4-methylpyridine-3-sulfonyl chloride

• ChemBase ID: 53964
• Molecular Formular: C6H5Cl2NO2S
• Molecular Mass: 226.0804
• Monoisotopic Mass: 224.94180477
• SMILES: S(=O)(=O)(c1c(nccc1C)Cl)Cl
• Canonical SMILES: Cc1ccnc(c1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C6H5Cl2NO2S/c1-4-2-3-9-6(7)5(4)12(8,10)11/h2-3H,1H3
• InChIKey: OXCJAYGONSGGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methylpyridine-3-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-4-methylpyridine-3-sulfonyl chloride
• Synonyms: 2-Chloro-4-methyl-pyridine-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD15142814
• PubChem SID: 162058727
• PubChem CID: 55280433

CALCULATED PROPERTIES

• 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: 19.369377 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%