2,3,5,6-tetrachloro-4-methanesulfonylpyridine

• ChemBase ID: 126871
• Molecular Formular: C6H3Cl4NO2S
• Molecular Mass: 294.97052
• Monoisotopic Mass: 292.86386006
• SMILES: Clc1c(c(Cl)c(Cl)nc1Cl)S(=O)(=O)C
• Canonical SMILES: Clc1nc(Cl)c(c(c1Cl)S(=O)(=O)C)Cl
• InChI: InChI=1S/C6H3Cl4NO2S/c1-14(12,13)4-2(7)5(9)11-6(10)3(4)8/h1H3
• InChIKey: NMCCNOZOBBWFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrachloro-4-methanesulfonylpyridine
• IUPAC Traditional name: davicil
• Synonyms: Tetrachloromethylsulfonylpyridine; Davicil; 2,3,5,6-Tetrochloro-4-(methylsulfonyl)pyridine

Database IDs

• CAS Number: 13108-52-6
• PubChem SID: 162221198
• PubChem CID: 61579
• Chemspider ID: 55492
• Wikipedia Title: Davicil

CALCULATED PROPERTIES

• Acid pKa: 19.473774
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.452415
• LogD (pH = 7.4): 2.452415
• Log P: 2.452415
• Molar Refractivity: 59.2465 cm^3
• Polarizability: 23.558119 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white solid

Product Information

• Purity: 98%