2-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl]benzoic acid

• ChemBase编号: 311815
• 分子式: C13H13NO4S
• 平均质量: 279.31162
• 单一同位素质量: 279.0565289
• SMILES: N1(C(=O)C(CC1=O)Sc1c(C(=O)O)cccc1)CC
• Canonical SMILES: CCN1C(=O)CC(C1=O)Sc1ccccc1C(=O)O
• InChI: InChI=1S/C13H13NO4S/c1-2-14-11(15)7-10(12(14)16)19-9-6-4-3-5-8(9)13(17)18/h3-6,10H,2,7H2,1H3,(H,17,18)
• InChIKey: RDPIPPDYPKSJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl]benzoic acid
• IUPAC传统名: 2-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl]benzoic acid
• 别名: 2-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)thio]benzoic acid

登记号

• CAS号: 350030-47-6
• MDL号: MFCD02730479

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7634342
• LogD (pH = 7.4): -2.0684295
• Log P: 1.338143
• 摩尔折射率: 71.2243 cm^3
• 极化性: 27.370764 Å^3
• 极化表面积: 74.68 Å^2