4-{[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]methyl}benzoic acid

• ChemBase编号: 210189
• 分子式: C21H14O6
• 平均质量: 362.33226
• 单一同位素质量: 362.07903817
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCc1ccc(C(=O)O)cc1)cccc3
• Canonical SMILES: OC(=O)c1ccc(cc1)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C21H14O6/c22-16-9-14(26-11-12-5-7-13(8-6-12)21(24)25)10-18-19(16)20(23)15-3-1-2-4-17(15)27-18/h1-10,22H,11H2,(H,24,25)
• InChIKey: VVGDKPAICMUBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]methyl}benzoic acid
• IUPAC传统名: 4-{[(1-hydroxy-9-oxoxanthen-3-yl)oxy]methyl}benzoic acid

登记号

• PubChem SID: 164266099
• PubChem CID: 6216810

理论计算性质

• Acid pKa: 4.063011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.081333
• LogD (pH = 7.4): 1.4054328
• Log P: 4.53046
• 摩尔折射率: 97.1292 cm^3
• 极化性: 37.036392 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds