(pyrimidin-2-yl)methanesulfonyl chloride

• ChemBase ID: 804476
• Molecular Formular: C5H5ClN2O2S
• Molecular Mass: 192.6234
• Monoisotopic Mass: 191.97602609
• SMILES: C(S(=O)(=O)Cl)c1ncccn1
• Canonical SMILES: ClS(=O)(=O)Cc1ncccn1
• InChI: InChI=1S/C5H5ClN2O2S/c6-11(9,10)4-5-7-2-1-3-8-5/h1-3H,4H2
• InChIKey: PQVJXGWFBWURJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyrimidin-2-yl)methanesulfonyl chloride
• IUPAC Traditional name: pyrimidin-2-ylmethanesulfonyl chloride
• Synonyms: PYRIMIDIN-2-YL-METHANESULFONYL CHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 15.967955
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5628421
• LogD (pH = 7.4): 0.56284213
• Log P: 0.56284213
• Molar Refractivity: 41.2622 cm^3
• Polarizability: 16.609621 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%