(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl methanesulfonate

• ChemBase编号: 199422
• 分子式: C18H16O7S
• 平均质量: 376.38044
• 单一同位素质量: 376.06167385
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OS(=O)(=O)C)cc2
• Canonical SMILES: COc1ccc(c(c1)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OS(=O)(=O)C
• InChI: InChI=1S/C18H16O7S/c1-22-12-5-4-11(15(9-12)23-2)8-17-18(19)14-7-6-13(10-16(14)24-17)25-26(3,20)21/h4-10H,1-3H3/b17-8-
• InChIKey: HAKGNTIQABTHGN-IUXPMGMMSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl methanesulfonate
• IUPAC传统名: (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl methanesulfonate

登记号

• PubChem SID: 164255332
• PubChem CID: 1755364

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9892316
• LogD (pH = 7.4): 1.9892316
• Log P: 1.9892316
• 摩尔折射率: 94.7061 cm^3
• 极化性: 37.060184 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 5
• 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