9,10-dioxo-4,5-bis(sulfooxy)-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase编号: 177502
• 分子式: C15H8O12S2
• 平均质量: 444.34682
• 单一同位素质量: 443.9457177
• SMILES: c1ccc2c(c1OS(=O)(=O)O)C(=O)c1c(C2=O)cc(cc1OS(=O)(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(OS(=O)(=O)O)c2c(c1)C(=O)c1c(C2=O)c(ccc1)OS(=O)(=O)O
• InChI: InChI=1S/C15H8O12S2/c16-13-7-2-1-3-9(26-28(20,21)22)11(7)14(17)12-8(13)4-6(15(18)19)5-10(12)27-29(23,24)25/h1-5H,(H,18,19)(H,20,21,22)(H,23,24,25)
• InChIKey: RYQCYAMIJLHXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,10-dioxo-4,5-bis(sulfooxy)-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC传统名: 9,10-dioxo-4,5-bis(sulfooxy)anthracene-2-carboxylic acid
• 别名: Rhein Disulfate

登记号

• PubChem SID: 164233412
• PubChem CID: 71752060

理论计算性质

• Acid pKa: -3.2073069
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): -5.853146
• LogD (pH = 7.4): -7.145235
• Log P: 1.0185317
• 摩尔折射率: 92.3526 cm^3
• 极化性: 36.770763 Å^3
• 极化表面积: 198.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R318515

A metabolite of Rhein (R318500).