sodium 2,3,4,5-tetrabromo-6-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate

• ChemBase编号: 147947
• 分子式: C19H5Br8NaO5S
• 平均质量: 1007.52677
• 单一同位素质量: 999.32223454
• SMILES: c1c(cc(c(c1Br)O)Br)/C(=C\1/C=C(C(=O)C(=C1)Br)Br)/c1c(c(c(c(c1Br)Br)Br)Br)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=C1C(=C/C(=C(\c2c(Br)c(Br)c(c(c2S(=O)(=O)[O-])Br)Br)/c2cc(Br)c(c(c2)Br)O)/C=C1Br)Br.[Na+]
• InChI: InChI=1S/C19H6Br8O5S.Na/c20-7-1-5(2-8(21)17(7)28)11(6-3-9(22)18(29)10(23)4-6)12-13(24)14(25)15(26)16(27)19(12)33(30,31)32;/h1-4,28H,(H,30,31,32);/q;+1/p-1
• InChIKey: GFMOPDHPAXHAQX-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2,3,4,5-tetrabromo-6-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate
• IUPAC传统名: sodium 2,3,4,5-tetrabromo-6-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• 别名: 3,3′,3′′,4,5,5′,5′′,6-Octabromophenolsulfonphthalein sodium salt; Tetrabromophenol Blue sodium salt

登记号

• CAS号: 108321-10-4
• MDL号: MFCD00064343
• PubChem SID: 24854133; 162242128
• PubChem CID: 4118680

理论计算性质

• Acid pKa: -3.0826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.5979905
• LogD (pH = 7.4): 5.4855
• Log P: 9.056729
• 摩尔折射率: 166.5184 cm^3
• 极化性: 61.15285 Å^3
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 紫外吸收波长: λmax 610 nm

安全信息

• 德国WGK号: 3

产品相关信息

• 主要成分: Dye content, 85%
• Empirical Formula (Hill Notation): C19H5Br8NaO5S

详细说明

Sigma Aldrich - 236047

包装
1, 5 g in glass bottle