disodium 4-(benzyloxy)-3-(sulfonatooxy)benzoate

• ChemBase编号: 161889
• 分子式: C14H10Na2O7S
• 平均质量: 368.26954
• 单一同位素质量: 367.99426222
• SMILES: c1c(c(cc(c1)C(=O)[O-])OS(=O)(=O)[O-])OCc1ccccc1.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)c1ccc(c(c1)OS(=O)(=O)[O-])OCc1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C14H12O7S.2Na/c15-14(16)11-6-7-12(13(8-11)21-22(17,18)19)20-9-10-4-2-1-3-5-10;;/h1-8H,9H2,(H,15,16)(H,17,18,19);;/q;2*+1/p-2
• InChIKey: HAISAZPPRJDYRM-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 4-(benzyloxy)-3-(sulfonatooxy)benzoate
• IUPAC传统名: disodium 4-(benzyloxy)-3-(sulfonatooxy)benzoate
• 别名: 5-Carboxy-2-benzyloxyphenyl 3-O-Sulfate Disodium Salt; 4-Hydroxy-3-(sulfooxy)benzoic Acid 3-O-Sulfate Disodium Salt

登记号

• PubChem SID: 162256024
• PubChem CID: 71313909

理论计算性质

• Acid pKa: -2.2298782
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3685217
• LogD (pH = 7.4): -3.0546956
• Log P: 2.418752
• 摩尔折射率: 86.0781 cm^3
• 极化性: 29.989868 Å^3
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Pale Yellow Powder

详细说明

Toronto Research Chemicals - B288250

Protected metabolite of 3,4-Dihydroxybenzoic Acid (D451680).

参考文献

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