4',7-二甲氧基异黄酮-3'-磺酸钠 | 666840-70-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异黄酮类化合物
• 中文名称: 4',7-二甲氧基异黄酮-3'-磺酸钠
• 英文名称: sodium 4',7-dimethoxyisoflavone-3'-sulfonate
• 英文别名: Sodium;2-methoxy-5-(7-methoxy-4-oxochromen-3-yl)benzenesulfonate
• CAS: 666840-70-6
• 化学式: C₁₇H₁₃O₇S*Na
• 分子量: 384.342
• InChiKey: QDUKMSJZXWOKQS-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.61
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  110
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  水 、 nickel(II) sulfate hexahydrate 、 4',7-二甲氧基异黄酮-3'-磺酸钠 以 水 为溶剂， 生成 hexaquanickel(II) bis(4',7-dimethoxyisoflavone-3'-sulfonate) octahydrate
  参考文献：
  名称：

  Hexaaquanickel(II) bis(4′,7-dimethoxyisoflavone-3′-sulfonate) octahydrate

  摘要：

  In the title compound, [Ni(H2O)(6)](C17H13O7S)(2)center dot 8H(2)O, the Ni-II atom is located on an inversion centre in the space group P2(1)/c. The [Ni(H2O)(6)](2+), C17H13O7S- and H2O components form many hydrogen bonds and there are pi-pi stacking interactions betweeen the isoflavone units. The hydrogen bonds, pi-pi stacking interactions and electrostatic interactions between the cation and anions link the components into a three-dimensional structure.

  DOI：

  10.1107/s0108270105007250

文献信息

• Hydrogen bonding and π–π stacking in hexaaquairon(II) bis(4′,7-dimethoxyisoflavone-3′-sulfonate) octahydrate
  作者：Zun-Ting Zhang、Xin-Li Cheng

  DOI：10.1107/s0108270105036218

  日期：2005.12.15

  In the structure of the title compound, [Fe(H2O)(6)](C17H13O7S) (2) center dot 8H(2)O, 16 hydrogen bonds exist between the centrosymmetric [Fe(H2O)(6)](2+) cation, the isoflavone-3'-sulfonate anions and the coordinated and solvent water molecules. pi-pi stacking interactions between the isoflavone units, hydrogen bonding and electrostatic interactions result in a three-dimensional supramolecular structure.