(pyrimidin-5-yl)methanesulfonyl chloride

• ChemBase ID: 804475
• Molecular Formular: C5H5ClN2O2S
• Molecular Mass: 192.6234
• Monoisotopic Mass: 191.97602609
• SMILES: C(S(=O)(=O)Cl)c1cncnc1
• Canonical SMILES: ClS(=O)(=O)Cc1cncnc1
• InChI: InChI=1S/C5H5ClN2O2S/c6-11(9,10)3-5-1-7-4-8-2-5/h1-2,4H,3H2
• InChIKey: LSASRFHNGZNNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyrimidin-5-yl)methanesulfonyl chloride
• IUPAC Traditional name: pyrimidin-5-ylmethanesulfonyl chloride
• Synonyms: PYRIMIDIN-5-YL-METHANESULFONYL CHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 16.315758
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24184847
• LogD (pH = 7.4): -0.24182558
• Log P: -0.24182528
• Molar Refractivity: 41.5039 cm^3
• Polarizability: 16.60771 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%