5-cyanopyridine-2-sulfonyl chloride

• ChemBase ID: 802252
• Molecular Formular: C6H3ClN2O2S
• Molecular Mass: 202.61822
• Monoisotopic Mass: 201.96037603
• SMILES: n1c(ccc(c1)C#N)S(=O)(=O)Cl
• Canonical SMILES: N#Cc1ccc(nc1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3ClN2O2S/c7-12(10,11)6-2-1-5(3-8)4-9-6/h1-2,4H
• InChIKey: XUXSGYYVYLYBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyanopyridine-2-sulfonyl chloride
• IUPAC Traditional name: 5-cyanopyridine-2-sulfonyl chloride
• Synonyms: 5-CYANOPYRIDINE-2-SULFONYL CHLORIDE

Database IDs

• CAS Number: 174486-12-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1524302
• LogD (pH = 7.4): 1.1524302
• Log P: 1.1524302
• Molar Refractivity: 44.1304 cm^3
• Polarizability: 17.455427 Å^3
• Polar Surface Area: 70.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%