5-chloro-2-methanesulfonylpyrimidine

• ChemBase ID: 815950
• Molecular Formular: C5H5ClN2O2S
• Molecular Mass: 192.6234
• Monoisotopic Mass: 191.97602609
• SMILES: c1(cnc(nc1)S(=O)(=O)C)Cl
• Canonical SMILES: Clc1cnc(nc1)S(=O)(=O)C
• InChI: InChI=1S/C5H5ClN2O2S/c1-11(9,10)5-7-2-4(6)3-8-5/h2-3H,1H3
• InChIKey: UEWMTFZGDJZUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methanesulfonylpyrimidine
• IUPAC Traditional name: 5-chloro-2-methanesulfonylpyrimidine
• Synonyms: 5-CHLORO-2-(METHYLSULFONYL)PYRIMIDINE

Database IDs

• CAS Number: 38275-47-7

CALCULATED PROPERTIES

• Acid pKa: 19.077806
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1728747
• LogD (pH = 7.4): 0.1728747
• Log P: 0.1728747
• Molar Refractivity: 41.4767 cm^3
• Polarizability: 16.615452 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%