2-methanesulfonyl-5-methoxypyrimidine

• ChemBase ID: 815961
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: c1(cnc(nc1)S(=O)(=O)C)OC
• Canonical SMILES: COc1cnc(nc1)S(=O)(=O)C
• InChI: InChI=1S/C6H8N2O3S/c1-11-5-3-7-6(8-4-5)12(2,9)10/h3-4H,1-2H3
• InChIKey: VZZFSIFKVARSJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-5-methoxypyrimidine
• IUPAC Traditional name: 2-methanesulfonyl-5-methoxypyrimidine
• Synonyms: 2-METHANESULFONYL-5-METHOXY-PYRIMIDINE

Database IDs

• CAS Number: 1671-09-6

CALCULATED PROPERTIES

• Acid pKa: 19.108852
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.58884126
• LogD (pH = 7.4): -0.58884126
• Log P: -0.58884126
• Molar Refractivity: 43.1351 cm^3
• Polarizability: 17.181839 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%