disodium 6-[2-(5-chloro-2-hydroxy-4-sulfophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonic acid

• ChemBase编号: 798153
• 分子式: C16H11ClN2Na2O8S2++
• 平均质量: 504.82968
• 单一同位素质量: 503.94407356
• SMILES: [Na+].[Na+].c1cc2c(c(c1N=Nc1c(cc(c(c1)Cl)S(=O)(=O)O)O)O)cccc2S(=O)(=O)O
• Canonical SMILES: Oc1cc(c(cc1N=Nc1ccc2c(c1O)cccc2S(=O)(=O)O)Cl)S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C16H11ClN2O8S2.2Na/c17-10-6-12(13(20)7-15(10)29(25,26)27)19-18-11-5-4-8-9(16(11)21)2-1-3-14(8)28(22,23)24;;/h1-7,20-21H,(H,22,23,24)(H,25,26,27);;/q;2*+1
• InChIKey: FBNOWTWLVCWGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: disodium 6-[2-(5-chloro-2-hydroxy-4-sulfophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonic acid
• IUPAC传统名: disodium 6-[2-(5-chloro-2-hydroxy-4-sulfophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonic acid
• 别名: 6-(5-chloro-2-hydroxy-4-sulfophenylazo)-5-hydroxy-1-Naphthalenesulfonic acid disodium salt

登记号

• CAS号: 3624-68-8

理论计算性质

• Acid pKa: -3.344649
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -1.045056
• LogD (pH = 7.4): -1.6831158
• Log P: -0.6671978
• 摩尔折射率: 106.8388 cm^3
• 极化性: 41.573677 Å^3
• 极化表面积: 173.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%