5-(4-methanesulfonylphenyl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 259189
• Molecular Formular: C11H12N2O4S
• Molecular Mass: 268.28898
• Monoisotopic Mass: 268.05177787
• SMILES: N1C(=O)C(NC1=O)(c1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C11H12N2O4S/c1-11(9(14)12-10(15)13-11)7-3-5-8(6-4-7)18(2,16)17/h3-6H,1-2H3,(H2,12,13,14,15)
• InChIKey: MRCYMBAGHCOXEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methanesulfonylphenyl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(4-methanesulfonylphenyl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(4-methanesulfonylphenyl)-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD09732105
• PubChem SID: 164315099
• PubChem CID: 16785364

CALCULATED PROPERTIES

• Acid pKa: 9.697032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2407439
• LogD (pH = 7.4): -0.24287769
• Log P: -0.24071664
• Molar Refractivity: 64.1209 cm^3
• Polarizability: 25.461637 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -0.595

Product Information

• Purity: 95%