2,6-dichloropyridine-3-sulfonyl chloride

• ChemBase ID: 266051
• Molecular Formular: C5H2Cl3NO2S
• Molecular Mass: 246.49888
• Monoisotopic Mass: 244.88718235
• SMILES: S(=O)(=O)(c1c(nc(cc1)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(n1)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C5H2Cl3NO2S/c6-4-2-1-3(5(7)9-4)12(8,10)11/h1-2H
• InChIKey: OCZHXCDELJNNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyridine-3-sulfonyl chloride
• IUPAC Traditional name: 2,6-dichloropyridine-3-sulfonyl chloride
• Synonyms: 2,6-dichloropyridine-3-sulfonyl chloride; 2,6-DICHLORO-PYRIDINE-3-SULFONYL CHLORIDE

Database IDs

• CAS Number: 239810-43-6
• MDL Number: MFCD06739118
• PubChem SID: 164321961
• PubChem CID: 19378712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.35032
• LogD (pH = 7.4): 2.35032
• Log P: 2.35032
• Molar Refractivity: 49.8275 cm^3
• Polarizability: 19.681551 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 0.212

Product Information

• Purity: 95%; 98%