2-[1-carboxy-2-(methylsulfanyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase编号: 228356
• 分子式: C13H11NO6S
• 平均质量: 309.29454
• 单一同位素质量: 309.03070808
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)C(C(=O)O)CSC
• Canonical SMILES: CSCC(N1C(=O)c2c(C1=O)ccc(c2)C(=O)O)C(=O)O
• InChI: InChI=1S/C13H11NO6S/c1-21-5-9(13(19)20)14-10(15)7-3-2-6(12(17)18)4-8(7)11(14)16/h2-4,9H,5H2,1H3,(H,17,18)(H,19,20)
• InChIKey: LZMFDCBSTQPYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-carboxy-2-(methylsulfanyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC传统名: 2-[1-carboxy-2-(methylsulfanyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
• 别名: 2-(1-Carboxy-2-methylsulfanyl-ethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

登记号

• MDL号: MFCD03653083
• PubChem SID: 164284266
• PubChem CID: 4992566

理论计算性质

• Acid pKa: 2.7430832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5142226
• LogD (pH = 7.4): -5.796078
• Log P: 1.0569907
• 摩尔折射率: 74.4235 cm^3
• 极化性: 27.628668 Å^3
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.491

产品相关信息

• 纯度: 95%