2-{[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}acetic acid

• ChemBase编号: 310581
• 分子式: C12H10ClNO4S
• 平均质量: 299.7301
• 单一同位素质量: 299.00190649
• SMILES: N1(C(=O)CC(C1=O)SCC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CSC1CC(=O)N(C1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO4S/c13-7-1-3-8(4-2-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17)
• InChIKey: VJQIELFQBSTLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}acetic acid
• 别名: {[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]thio}acetic acid

登记号

• CAS号: 293765-97-6
• MDL号: MFCD00430864

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5818487
• LogD (pH = 7.4): -1.9895775
• Log P: 1.3745213
• 摩尔折射率: 70.1089 cm^3
• 极化性: 27.508055 Å^3
• 极化表面积: 74.68 Å^2