2-(3-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethyl methanesulfonate

• ChemBase编号: 170527
• 分子式: C11H14O5S
• 平均质量: 258.29086
• 单一同位素质量: 258.05619455
• SMILES: c1c(cc2c(c1)OCC2O)CCOS(=O)(=O)C
• Canonical SMILES: OC1COc2c1cc(CCOS(=O)(=O)C)cc2
• InChI: InChI=1S/C11H14O5S/c1-17(13,14)16-5-4-8-2-3-11-9(6-8)10(12)7-15-11/h2-3,6,10,12H,4-5,7H2,1H3
• InChIKey: YWOHLNWDXGDECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethyl methanesulfonate
• IUPAC传统名: 2-(3-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethyl methanesulfonate
• 别名: 1-Hydroxy-5-ethylmethanesulfonate-2,3-dihydro-1-benzofuran; 1-Hydroxy-5-ethylmethanesulfonate Benzodihydrofuran; 1-Hydroxy-5-ethylmethanesulfonate Cumaran

登记号

• PubChem SID: 164226437
• PubChem CID: 71749014

理论计算性质

• Acid pKa: 13.416859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39394256
• LogD (pH = 7.4): 0.39394215
• Log P: 0.39394256
• 摩尔折射率: 61.3617 cm^3
• 极化性: 25.044767 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol