pyridin-1-ium 2-(benzyloxy)-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl sulfate

• ChemBase编号: 161606
• 分子式: C22H21NO7S
• 平均质量: 443.46964
• 单一同位素质量: 443.10387302
• SMILES: c1(c(ccc(c1)/C=C/C(=O)OC)OCc1ccccc1)OS(=O)(=O)[O-].c1c[nH+]ccc1
• Canonical SMILES: c1ccc[nH+]c1.COC(=O)/C=C/c1ccc(c(c1)OS(=O)(=O)[O-])OCc1ccccc1
• InChI: InChI=1S/C17H16O7S.C5H5N/c1-22-17(18)10-8-13-7-9-15(16(11-13)24-25(19,20)21)23-12-14-5-3-2-4-6-14;1-2-4-6-5-3-1/h2-11H,12H2,1H3,(H,19,20,21);1-5H/b10-8+
• InChIKey: GDHMQHTYOSTCLG-VRTOBVRTSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-1-ium 2-(benzyloxy)-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl sulfate
• IUPAC传统名: pyridium 2-(benzyloxy)-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl sulfate
• 别名: 3-(4-Benzyloxy-4-O-sulfatephenyl)-2-propenoic Acid Methyl Ester Pyridinium Salt; 4-O-Benzyl-caffeic Acid 3-O-Sulfate Methyl Ester Pyridinium Salt

登记号

• PubChem SID: 162255741
• PubChem CID: 71313842

理论计算性质

• Acid pKa: -2.0110586
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9268412
• LogD (pH = 7.4): 0.9268381
• Log P: 3.3032367
• 摩尔折射率: 89.7558 cm^3
• 极化性: 35.644543 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - B279765

Caffeic Acid (C080000) derivative. Constituent of plants.