disodium 2-(3-sulfonato-1H-indol-2-yl)-1H-indole-3-sulfonate

• ChemBase编号: 171589
• 分子式: C16H10N2Na2O6S2
• 平均质量: 436.36994
• 单一同位素质量: 435.97756661
• SMILES: c1ccc2c(c1)[nH]c(c2S(=O)(=O)[O-])c1c(c2c([nH]1)cccc2)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1c2ccccc2[nH]c1c1[nH]c2c(c1S(=O)(=O)[O-])cccc2.[Na+].[Na+]
• InChI: InChI=1S/C16H12N2O6S2.2Na/c19-25(20,21)15-9-5-1-3-7-11(9)17-13(15)14-16(26(22,23)24)10-6-2-4-8-12(10)18-14;;/h1-8,17-18H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
• InChIKey: VZCUBSQOSBFUOH-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 2-(3-sulfonato-1H-indol-2-yl)-1H-indole-3-sulfonate
• IUPAC传统名: disodium 2-(3-sulfonato-1H-indol-2-yl)-1H-indole-3-sulfonate
• 别名: 2,2’-Biindole-3,3’-diol, Bis(hydrogen Sulfate Ester), Disodium Salt; Tinosol Blue O; Soledon Indigo LL; Soledon Indigo LLS; Solvat Blue O; Mikethrene Soluble Blue O; Cibantine Indigo; Fenanthra Blue O; Indigosol O Extra; Indigosol O Disodium Salt

登记号

• CAS号: 3875-70-5
• PubChem SID: 164227499
• PubChem CID: 71749476

理论计算性质

• Acid pKa: -2.0882726
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.732974
• LogD (pH = 7.4): -2.7329912
• Log P: 2.019811
• 摩尔折射率: 92.1238 cm^3
• 极化性: 40.647022 Å^3
• 极化表面积: 145.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water

详细说明

Toronto Research Chemicals - I521250

Indigosol O is an indigo dye used for cotton.

参考文献

• Ruggli, P., et al.: Helv. Chim. Acta, 23, 689 (1940)