6-chloro-5-methylpyridine-3-sulfonyl chloride

• ChemBase ID: 276410
• Molecular Formular: C6H5Cl2NO2S
• Molecular Mass: 226.0804
• Monoisotopic Mass: 224.94180477
• SMILES: S(=O)(=O)(c1cc(c(nc1)Cl)C)Cl
• Canonical SMILES: Clc1ncc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C6H5Cl2NO2S/c1-4-2-5(12(8,10)11)3-9-6(4)7/h2-3H,1H3
• InChIKey: SMRVMBZCJFWJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-methylpyridine-3-sulfonyl chloride
• IUPAC Traditional name: 6-chloro-5-methylpyridine-3-sulfonyl chloride
• Synonyms: 6-chloro-5-methylpyridine-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD09881190
• PubChem SID: 164332320
• PubChem CID: 54594174

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: 19.347837 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): -0.031

Product Information

• Purity: 95%