(2-chloropyridin-4-yl)methanesulfonyl chloride

• ChemBase ID: 814281
• Molecular Formular: C6H5Cl2NO2S
• Molecular Mass: 226.0804
• Monoisotopic Mass: 224.94180477
• SMILES: C(S(=O)(=O)Cl)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C6H5Cl2NO2S/c7-6-3-5(1-2-9-6)4-12(8,10)11/h1-3H,4H2
• InChIKey: SUPWQZXSOVSBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloropyridin-4-yl)methanesulfonyl chloride
• IUPAC Traditional name: (2-chloropyridin-4-yl)methanesulfonyl chloride
• Synonyms: (2-chloropyridin-4-yl)methanesulfonyl chloride

Database IDs

• CAS Number: 1062069-19-5

CALCULATED PROPERTIES

• Acid pKa: 17.548328
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2882198
• LogD (pH = 7.4): 1.2882344
• Log P: 1.2882345
• Molar Refractivity: 48.5488 cm^3
• Polarizability: 19.442507 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%