4,6-dichloropyridine-3-sulfonyl chloride

• ChemBase ID: 245201
• Molecular Formular: C5H2Cl3NO2S
• Molecular Mass: 246.49888
• Monoisotopic Mass: 244.88718235
• SMILES: S(=O)(=O)(c1c(cc(nc1)Cl)Cl)Cl
• Canonical SMILES: Clc1ncc(c(c1)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C5H2Cl3NO2S/c6-3-1-5(7)9-2-4(3)12(8,10)11/h1-2H
• InChIKey: GJXYLMHEGDMQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloropyridine-3-sulfonyl chloride
• IUPAC Traditional name: 4,6-dichloropyridine-3-sulfonyl chloride
• Synonyms: 4,6-dichloropyridine-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD23144028
• PubChem SID: 164301111
• PubChem CID: 71757668

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.130143
• LogD (pH = 7.4): 2.130143
• Log P: 2.130143
• Molar Refractivity: 48.7662 cm^3
• Polarizability: 19.62936 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.212

Product Information

• Purity: 95%