sodium (5-formylfuran-2-yl)methyl sulfate

• ChemBase编号: 177916
• 分子式: C6H5NaO6S
• 平均质量: 228.15507
• 单一同位素质量: 227.97045316
• SMILES: c1(ccc(o1)COS(=O)(=O)[O-])C=O.[Na+]
• Canonical SMILES: O=Cc1ccc(o1)COS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H6O6S.Na/c7-3-5-1-2-6(12-5)4-11-13(8,9)10;/h1-3H,4H2,(H,8,9,10);/q;+1/p-1
• InChIKey: KTRGQDPJPVHDGB-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium (5-formylfuran-2-yl)methyl sulfate
• IUPAC传统名: sodium (5-formylfuran-2-yl)methyl sulfate
• 别名: 5-[(Sulfooxy)methyl]-2-furancarboxaldehyde Sodium Salt; SMF; 5-Sulfooxymethylfurfural Sodium Salt

登记号

• PubChem SID: 164233826
• PubChem CID: 24838264

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: -2.650986
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4227662
• LogD (pH = 7.4): -2.422767
• Log P: -2.243042
• 摩尔折射率: 40.5964 cm^3
• 极化性: 16.479424 Å^3
• 极化表面积: 96.64 Å^2
• 可自由旋转的化学键: 4

详细说明

Toronto Research Chemicals - S689075

A reactive, nephrotoxic metabolite of the Maillard product 5-Hydroxymethylfurfural (H947000).

参考文献

• Surh, Y., et al.: Carcinogenesis, 15, 2375 (1994)
• Teubner, W., et al.: Biochem. J., 404, 207 (1994)
• Husoy, T., et al.: Food Chem. Toxicol., 46, 3697 (1994)