3-cyanopyridine-4-sulfonyl chloride

• ChemBase ID: 815024
• Molecular Formular: C6H3ClN2O2S
• Molecular Mass: 202.61822
• Monoisotopic Mass: 201.96037603
• SMILES: n1cc(c(cc1)S(=O)(=O)Cl)C#N
• Canonical SMILES: N#Cc1cnccc1S(=O)(=O)Cl
• InChI: InChI=1S/C6H3ClN2O2S/c7-12(10,11)6-1-2-9-4-5(6)3-8/h1-2,4H
• InChIKey: AGSGEANMDKNVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanopyridine-4-sulfonyl chloride
• IUPAC Traditional name: 3-cyanopyridine-4-sulfonyl chloride
• Synonyms: 3-cyanopyridine-4-sulfonyl chloride

Database IDs

• CAS Number: 1060804-18-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5579726
• LogD (pH = 7.4): 0.5579726
• Log P: 0.5579726
• Molar Refractivity: 43.8169 cm^3
• Polarizability: 17.449263 Å^3
• Polar Surface Area: 70.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%