trisodium 4,5-dihydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase编号: 798135
• 分子式: C16H10N2Na3O11S3+
• 平均质量: 571.42171
• 单一同位素质量: 570.91397999
• SMILES: c1c(c2c(cc1S(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)[O-])O.[Na+].[Na+].[Na+]
• Canonical SMILES: Oc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H12N2O11S3.3Na/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23;;;/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-2/b18-17+
• InChIKey: AEHGQXKBQBMQEK-GLCFPVLVSA-L

名称和登记号

名称

• IUPAC标准名: trisodium 4,5-dihydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC传统名: trisodium 4,5-dihydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• 别名: trisodium 2-(4-sulfophenylazo)-1,8-dihydroxyNaphthalene-3,6-disulfonate

登记号

• CAS号: 23647-14-5

理论计算性质

• Acid pKa: -3.9407823
• 质子受体: 13
• 质子供体: 3
• LogD (pH = 5.5): -4.836661
• LogD (pH = 7.4): -5.319795
• Log P: -4.286925
• 摩尔折射率: 110.4131 cm^3
• 极化性: 44.20402 Å^3
• 极化表面积: 233.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%