(2E)-3-[4-(sulfooxy)(2H4)phenyl]prop-2-enoic acid

• ChemBase编号: 164998
• 分子式: C9H8O6S
• 平均质量: 244.22122
• 单一同位素质量: 244.00415898
• SMILES: c1c(ccc(c1)/C=C/C(=O)O)OS(=O)(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OS(=O)(=O)O
• InChI: InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+
• InChIKey: OYDCCWNLILCHDJ-ZZXKWVIFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-[4-(sulfooxy)(^2H₄)phenyl]prop-2-enoic acid
• IUPAC传统名: (2E)-3-[4-(sulfooxy)(^2H₄)phenyl]prop-2-enoic acid
• 别名: 3-[4-(Sulfooxy)phenyl-d4]-2-propenoic Acid; p-Coumaric Acid-d4 Sulfate; p-Coumaric Acid-d4 4-O-Sulfate

登记号

• PubChem SID: 162259131
• PubChem CID: 71314999

理论计算性质

• Acid pKa: -2.2078419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.196707
• LogD (pH = 7.4): -4.444095
• Log P: 1.3572075
• 摩尔折射率: 55.0326 cm^3
• 极化性: 21.686045 Å^3
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C755377

Labelled p-Coumaric Acid 4-O-Sulfate, the sulfate conjugate of p-Coumaric Acid. p-Coumaric Acid 4-O-Sulfate is one of the metabolites in human biological fluids after coffee consumption. p-Coumaric Acid 4-O-Sulfate is also a metabolite of 4-Nonylphenol (N

参考文献

• Fumeaux, R. et al.: Org. Biomol. Chem., 8, 5199 (2010)
• Zalko, D. et al.: Drug Metab. Disp., 31, 168 (2010)
• Thibaut, R. et al.: Xenobiotica, 28, 745 (2010)