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

• ChemBase编号: 259189
• 分子式: C11H12N2O4S
• 平均质量: 268.28898
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-(4-methanesulfonylphenyl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(4-methanesulfonylphenyl)-5-methylimidazolidine-2,4-dione
• 别名: 5-(4-methanesulfonylphenyl)-5-methylimidazolidine-2,4-dione

登记号

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

理论计算性质

• Acid pKa: 9.697032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2407439
• LogD (pH = 7.4): -0.24287769
• Log P: -0.24071664
• 摩尔折射率: 64.1209 cm^3
• 极化性: 25.461637 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 228 - 230°C
• 疏水性(logP): -0.595

产品相关信息

• 纯度: 95%