(6-chloropyridin-3-yl)methanesulfonyl chloride

• ChemBase ID: 258702
• Molecular Formular: C6H5Cl2NO2S
• Molecular Mass: 226.0804
• Monoisotopic Mass: 224.94180477
• SMILES: S(=O)(=O)(Cc1cnc(Cl)cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)CS(=O)(=O)Cl
• InChI: InChI=1S/C6H5Cl2NO2S/c7-6-2-1-5(3-9-6)4-12(8,10)11/h1-3H,4H2
• InChIKey: PHGINWFLGGHDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloropyridin-3-yl)methanesulfonyl chloride
• IUPAC Traditional name: (6-chloropyridin-3-yl)methanesulfonyl chloride
• Synonyms: (6-chloropyridin-3-yl)methanesulfonyl chloride

Database IDs

• CAS Number: 683813-60-7
• MDL Number: MFCD11857857
• PubChem SID: 164314612
• PubChem CID: 43455424

CALCULATED PROPERTIES

• Acid pKa: 17.521196
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2882264
• LogD (pH = 7.4): 1.2882344
• Log P: 1.2882345
• Molar Refractivity: 48.5488 cm^3
• Polarizability: 19.442205 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.265

Product Information

• Purity: 95%; 98%