1-({8-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-8-oxooctanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonic acid

• ChemBase编号: 126186
• 分子式: C16H20N2O14S2
• 平均质量: 528.465
• 单一同位素质量: 528.03559533
• SMILES: C1C(C(=O)N(C1=O)OC(=O)CCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: O=C(ON1C(=O)CC(C1=O)S(=O)(=O)O)CCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O
• InChI: InChI=1S/C16H20N2O14S2/c19-11-7-9(33(25,26)27)15(23)17(11)31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30)
• InChIKey: VYLDEYYOISNGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({8-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-8-oxooctanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonic acid
• IUPAC传统名: bissulfosuccinimidyl suberate
• 别名: Disulfosuccinimidyl suberate; Bis(sulfosuccinimidyl)suberate; BS3; Bissulfosuccinimidyl suberate

登记号

• CAS号: 82436-77-9
• PubChem SID: 162220527
• PubChem CID: 123854
• 维基百科标题: Bissulfosuccinimidyl_suberate

理论计算性质

• Acid pKa: -1.6775275
• 质子受体: 12
• 质子供体: 2
• LogD (pH = 5.5): -6.0345874
• LogD (pH = 7.4): -6.0350165
• Log P: -1.2818122
• 摩尔折射率: 103.0082 cm^3
• 极化性: 42.99293 Å^3
• 极化表面积: 236.1 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false