(pyridazin-3-yl)methanesulfonyl chloride

• ChemBase ID: 804477
• Molecular Formular: C5H5ClN2O2S
• Molecular Mass: 192.6234
• Monoisotopic Mass: 191.97602609
• SMILES: C(S(=O)(=O)Cl)c1nnccc1
• Canonical SMILES: ClS(=O)(=O)Cc1cccnn1
• InChI: InChI=1S/C5H5ClN2O2S/c6-11(9,10)4-5-2-1-3-7-8-5/h1-3H,4H2
• InChIKey: XYIMRGDHPBMGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridazin-3-yl)methanesulfonyl chloride
• IUPAC Traditional name: pyridazin-3-ylmethanesulfonyl chloride
• Synonyms: PYRIDAZIN-3-YL-METHANESULFONYL CHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 16.353472
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.12996411
• LogD (pH = 7.4): -0.1299077
• Log P: -0.12990698
• Molar Refractivity: 42.2714 cm^3
• Polarizability: 16.61266 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%