dipotassium 3-oxo-2-(3-oxo-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate

• ChemBase编号: 110071
• 分子式: C16H8K2N2O8S2
• 平均质量: 498.56992
• 单一同位素质量: 497.89962059
• SMILES: [K+].[K+].[O-]S(=O)(=O)c1ccc2N/C(=C/3\Nc4ccc(cc4C3=O)S(=O)(=O)[O-])/C(=O)c2c1
• Canonical SMILES: O=C1/C(=C\2/Nc3c(C2=O)cc(cc3)S(=O)(=O)[O-])/Nc2c1cc(cc2)S(=O)(=O)[O-].[K+].[K+]
• InChI: InChI=1S/C16H10N2O8S2.2K/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
• InChIKey: PLXHLMUZUKUFAR-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: dipotassium 3-oxo-2-(3-oxo-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate
• IUPAC传统名: dipotassium ion 3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate
• 别名: INDIGODISULFONIC ACID POTASSIUM SALT

登记号

• CAS号: 28606-02-2
• PubChem SID: 162095718
• PubChem CID: 71299772

理论计算性质

• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): -3.7404187
• LogD (pH = 7.4): -3.880177
• Log P: 1.014174
• 摩尔折射率: 99.0426 cm^3
• 极化性: 37.22223 Å^3
• 极化表面积: 172.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: -2.8254974

详细说明

MP Biomedicals - 05213643

MP Biomedicals Rare Chemical collection