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

• ChemBase编号: 208834
• 分子式: C25H22O9S
• 平均质量: 498.50178
• 单一同位素质量: 498.09845328
• SMILES: S(=O)(=O)(Oc1cc2c(C(=O)/C(=C/c3cc(c(c(c3)OC)OC)OC)/O2)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C25H22O9S/c1-29-16-5-8-18(9-6-16)35(27,28)34-17-7-10-19-20(14-17)33-21(24(19)26)11-15-12-22(30-2)25(32-4)23(13-15)31-3/h5-14H,1-4H3/b21-11-
• InChIKey: CPLQGBWMAOUIDE-NHDPSOOVSA-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 4-methoxybenzene-1-sulfonate
• IUPAC传统名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 4-methoxybenzenesulfonate

登记号

• PubChem SID: 164264744
• PubChem CID: 1807663

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.7884152
• LogD (pH = 7.4): 3.7884152
• Log P: 3.7884152
• 摩尔折射率: 127.7815 cm^3
• 极化性: 49.80422 Å^3
• 极化表面积: 106.59 Å^2
• 可自由旋转的化学键: 8
• 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