1-methanesulfonylimidazolidin-2-one

• ChemBase ID: 798277
• Molecular Formular: C4H8N2O3S
• Molecular Mass: 164.18292
• Monoisotopic Mass: 164.02556313
• SMILES: N1(C(=O)NCC1)S(=O)(=O)C
• Canonical SMILES: O=C1NCCN1S(=O)(=O)C
• InChI: InChI=1S/C4H8N2O3S/c1-10(8,9)6-3-2-5-4(6)7/h2-3H2,1H3,(H,5,7)
• InChIKey: WTCUHYRXLIHSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylimidazolidin-2-one
• IUPAC Traditional name: 1-methanesulfonylimidazolidin-2-one
• Synonyms: 1-methanesulfonyl-2-imidazolidinone

Database IDs

• CAS Number: 41730-79-4

CALCULATED PROPERTIES

• Acid pKa: 12.459773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6043596
• LogD (pH = 7.4): -1.6043633
• Log P: -1.6043595
• Molar Refractivity: 34.1339 cm^3
• Polarizability: 14.098051 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%