disodium 4-hydroxy-3-(sulfonatooxy)benzoate

• ChemBase编号: 167773
• 分子式: C7H4Na2O7S
• 平均质量: 278.147
• 单一同位素质量: 277.94731203
• SMILES: c1c(c(cc(c1)C(=O)[O-])OS(=O)(=O)[O-])O.[Na+].[Na+]
• Canonical SMILES: Oc1ccc(cc1OS(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C7H6O7S.2Na/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13;;/h1-3,8H,(H,9,10)(H,11,12,13);;/q;2*+1/p-2
• InChIKey: QMFJLRXTWLZGAE-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 4-hydroxy-3-(sulfonatooxy)benzoate
• IUPAC传统名: disodium 4-hydroxy-3-(sulfonatooxy)benzoate
• 别名: 4-Hydroxy-3-(sulfooxy)benzoic Acid 3-O-Sulfate Sodium; 5-Carboxy-2-hydroxyphenyl Sulfate 3-O-Sulfate Sodium; 3,4-Dihydroxybenzoic Acid 3-O-Sulfate Sodium Salt

登记号

• PubChem SID: 162261906
• PubChem CID: 71316221

理论计算性质

• Acid pKa: -2.6957595
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5674691
• LogD (pH = 7.4): -4.2612057
• Log P: 1.1983848
• 摩尔折射率: 56.9832 cm^3
• 极化性: 18.715548 Å^3
• 极化表面积: 126.79 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: Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 251-253°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D451690

3,4-Dihydroxybenzoic Acid 3-O-Sulfate is a metabolite of 3,4-Dihydroxybenzoic Acid (D451680).

参考文献

• Pennings, Ed.J.M, et al.: Biochem. J., 193, 869 (1981)