{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid hydrate

• ChemBase编号: 310208
• 分子式: C12H11BO3S
• 平均质量: 246.08994
• 单一同位素质量: 246.05219561
• SMILES: c12c(sc3c1cccc3)ccc(c2)B(O)O.O
• Canonical SMILES: OB(c1ccc2c(c1)c1ccccc1s2)O.O
• InChI: InChI=1S/C12H9BO2S.H2O/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12;/h1-7,14-15H;1H2
• InChIKey: RVHLVYPZSLCOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid hydrate
• IUPAC传统名: 8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylboronic acid hydrate
• 别名: dibenzo[b,d]thien-2-ylboronic acid hydrate

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4617462
• LogD (pH = 7.4): 3.4422822
• Log P: 3.462
• 摩尔折射率: 60.1779 cm^3
• 极化性: 27.294353 Å^3
• 极化表面积: 40.46 Å^2