sodium 4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)phenyl sulfate

• ChemBase编号: 168149
• 分子式: C15H13NaO6S
• 平均质量: 344.31489
• 单一同位素质量: 344.03305342
• SMILES: c12c(ccc(c1)O)CC(CO2)c1ccc(cc1)OS(=O)(=O)[O-].[Na+]
• Canonical SMILES: Oc1ccc2c(c1)OCC(C2)c1ccc(cc1)OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C15H14O6S.Na/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19;/h1-6,8,12,16H,7,9H2,(H,17,18,19);/q;+1/p-1
• InChIKey: VBXWXGINCBVVDO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)phenyl sulfate
• IUPAC传统名: sodium 4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)phenyl sulfate
• 别名: 3,4-Dihydro-3-[4-(sulfooxy)phenyl]-2H-1-benzopyran-7-ol Sodium Salt; (R,S)-Equol 4'-Sulfate Sodium Salt

登记号

• CAS号: 1189685-28-6
• PubChem SID: 162262281
• PubChem CID: 46781485

理论计算性质

• Acid pKa: -2.0483327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33994633
• LogD (pH = 7.4): 0.33819607
• Log P: 2.7163646
• 摩尔折射率: 77.8303 cm^3
• 极化性: 31.098557 Å^3
• 极化表面积: 95.89 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
• 外观: Off-White Solid
• 熔点: >280°C (dec.)

安全信息

• 保存条件: -20°C Freezer under inert atmosphere

详细说明

Toronto Research Chemicals - E593015

(R,S)-Equol 4’-Sulfate is a sulfated metabolite of isoflavone Daidzein (D103500).

参考文献

• Heinonen, S., et al.: Anal. Biochem., 274, 211 (1999)
• Setchell, K., et al.: J. Nutr., 132, 3577 (1999)
• Thigpen, J., et al.: Comp. Med., 53, 607 (1999)
• Yee, S., et al.: Food Chem. Toxicol., 46, 2713 (1999)