sodium 5-hydroxy-7-methoxyflavone-6-sulfonate | 1149053-99-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: sodium 5-hydroxy-7-methoxyflavone-6-sulfonate
• 英文别名: sodium tectochrysin-6-sulfonate
• CAS: 1149053-99-5
• 化学式: C₁₆H₁₁O₇S*Na
• 分子量: 370.315
• InChiKey: UMWDJVSXEZLHNK-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.92
• 重原子数：
  25.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  116.87
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  sodium 5-hydroxy-7-methoxyflavone-6-sulfonate 、 cobalt(II) chloride hexahydrate 、 水 以 水 为溶剂， 以81%的产率得到hexaquacobalt(II) bis(5-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromene-6-sulfonate) tetrahydrate
  参考文献：
  名称：

  Hexaquacobalt(II) bis(5-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromene-6-sulfonate) tetrahydrate

  摘要：

  The title compound, [Co(H(2)O)(6)](C(16)H(11)O(7)S)(2) x 4 H(2)O, with cobalt(II) at the centre of symmetry, exhibits alternating hydrophilic and hydrophobic regions. Hydrophilic regions are generated by O-H...O hydrogen bonds among sulfonate groups, involving solvent water molecules and coordinated water molecules; pi-pi stacking interactions assemble the flavone skeletons into columns which form the hydrophobic regions. A three-dimensional network is built up from an extensive array of hydrogen bonds, pi-pi stacking interactions and electrostatic interactions between the cation and anion. As a salt of the sulfonated derivative of naturally occurring tectochrysin (5-hydroxy-7-methoxyflavone), this compound offers enhanced solubility and potential biological activity over the natural product.

  DOI：

  10.1107/s0108270108006975
• 作为产物：
  描述：

  杨芽黄素 在 硫酸 作用下， 反应 15.0h， 以75%的产率得到sodium 5-hydroxy-7-methoxyflavone-6-sulfonate
  参考文献：
  名称：

  Hexaquacobalt(II) bis(5-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromene-6-sulfonate) tetrahydrate

  摘要：

  The title compound, [Co(H(2)O)(6)](C(16)H(11)O(7)S)(2) x 4 H(2)O, with cobalt(II) at the centre of symmetry, exhibits alternating hydrophilic and hydrophobic regions. Hydrophilic regions are generated by O-H...O hydrogen bonds among sulfonate groups, involving solvent water molecules and coordinated water molecules; pi-pi stacking interactions assemble the flavone skeletons into columns which form the hydrophobic regions. A three-dimensional network is built up from an extensive array of hydrogen bonds, pi-pi stacking interactions and electrostatic interactions between the cation and anion. As a salt of the sulfonated derivative of naturally occurring tectochrysin (5-hydroxy-7-methoxyflavone), this compound offers enhanced solubility and potential biological activity over the natural product.

  DOI：

  10.1107/s0108270108006975