5,6-dichloropyridine-3-sulfonyl chloride

• ChemBase ID: 89227
• Molecular Formular: C5H2Cl3NO2S
• Molecular Mass: 246.49888
• Monoisotopic Mass: 244.88718235
• SMILES: n1cc(cc(c1Cl)Cl)S(=O)(=O)Cl
• Canonical SMILES: Clc1ncc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C5H2Cl3NO2S/c6-4-1-3(12(8,10)11)2-9-5(4)7/h1-2H
• InChIKey: AXIWIKRWIWIPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloropyridine-3-sulfonyl chloride
• IUPAC Traditional name: 5,6-dichloropyridine-3-sulfonyl chloride
• Synonyms: 5-(Chlorosulphonyl)-2,3-dichloropyridine; 5,6-Dichloropyridine-3-sulphonyl chloride; 5,6-dichloropyridine-3-sulfonyl chloride

Database IDs

• CAS Number: 98121-40-5
• MDL Number: MFCD03541048
• PubChem SID: 162076109
• PubChem CID: 4736911

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: 19.638933 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42°C; 46 - 48°C
• Hydrophobicity(logP): 0.092

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 95%