ethyl 2-ethoxy-5-[4-ethoxy-3-(ethoxycarbonyl)benzenesulfonyl]benzoate

• ChemBase编号: 178004
• 分子式: C22H26O8S
• 平均质量: 450.50204
• 单一同位素质量: 450.13483879
• SMILES: c1(c(ccc(c1)S(=O)(=O)c1ccc(c(c1)C(=O)OCC)OCC)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(ccc1OCC)S(=O)(=O)c1ccc(c(c1)C(=O)OCC)OCC
• InChI: InChI=1S/C22H26O8S/c1-5-27-19-11-9-15(13-17(19)21(23)29-7-3)31(25,26)16-10-12-20(28-6-2)18(14-16)22(24)30-8-4/h9-14H,5-8H2,1-4H3
• InChIKey: DAMHCCYDUXTGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-ethoxy-5-[4-ethoxy-3-(ethoxycarbonyl)benzenesulfonyl]benzoate
• IUPAC传统名: ethyl 2-ethoxy-5-[4-ethoxy-3-(ethoxycarbonyl)benzenesulfonyl]benzoate
• 别名: Diethyl 3,3’-Sulfonyl Bis-6-ethoxybenzoate; 3,3'-Sulfonyl Bis-6-ethoxybenzoic Acid Diethyl Ether

登记号

• PubChem SID: 164233914
• PubChem CID: 71752294

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0469236
• LogD (pH = 7.4): 4.0469236
• Log P: 4.0469236
• 摩尔折射率: 115.5616 cm^3
• 极化性: 45.690086 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Yellow Solid