2-cyanopyridine-3-sulfonyl chloride

• ChemBase ID: 814908
• Molecular Formular: C6H3ClN2O2S
• Molecular Mass: 202.61822
• Monoisotopic Mass: 201.96037603
• SMILES: n1c(c(ccc1)S(=O)(=O)Cl)C#N
• Canonical SMILES: N#Cc1ncccc1S(=O)(=O)Cl
• InChI: InChI=1S/C6H3ClN2O2S/c7-12(10,11)6-2-1-3-9-5(6)4-8/h1-3H
• InChIKey: QZSSOVKSSCLNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanopyridine-3-sulfonyl chloride
• IUPAC Traditional name: 2-cyanopyridine-3-sulfonyl chloride
• Synonyms: 2-cyanopyridine-3-sulfonyl chloride

Database IDs

• CAS Number: 1060801-06-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9438229
• LogD (pH = 7.4): 0.9438229
• Log P: 0.9438229
• Molar Refractivity: 43.4449 cm^3
• Polarizability: 17.453243 Å^3
• Polar Surface Area: 70.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%