(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl methanesulfonate

• ChemBase编号: 199436
• 分子式: C19H18O8S
• 平均质量: 406.40642
• 单一同位素质量: 406.07223854
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OS(=O)(=O)C)cc2
• Canonical SMILES: COc1c(OC)cc(cc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OS(=O)(=O)C
• InChI: InChI=1S/C19H18O8S/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(20)13-6-5-12(10-14(13)26-15)27-28(4,21)22/h5-10H,1-4H3/b15-7-
• InChIKey: QABYQZWZGDIQKQ-CHHVJCJISA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl methanesulfonate
• IUPAC传统名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl methanesulfonate

登记号

• PubChem SID: 164255346
• PubChem CID: 1755404

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8315603
• LogD (pH = 7.4): 1.8315603
• Log P: 1.8315603
• 摩尔折射率: 101.1693 cm^3
• 极化性: 39.60936 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 6
• 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