9-[(methanesulfonylsulfanyl)methyl]anthracene

• ChemBase编号: 160730
• 分子式: C16H14O2S2
• 平均质量: 302.41116
• 单一同位素质量: 302.04352169
• SMILES: c1ccc2c(c1)c(c1c(c2)cccc1)CSS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)SCc1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C16H14O2S2/c1-20(17,18)19-11-16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,11H2,1H3
• InChIKey: XBZKWSKMYBAKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(methanesulfonylsulfanyl)methyl]anthracene
• IUPAC传统名: 9-[(methanesulfonylsulfanyl)methyl]anthracene
• 别名: Methanesulfonothioic Acid S-(9-Anthracenylmethyl) Ester; 9-Anthracenylmethyl Methanesulfonothioate

登记号

• PubChem SID: 162254865
• PubChem CID: 71313451

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.615958
• LogD (pH = 7.4): 3.615958
• Log P: 3.615958
• 摩尔折射率: 85.0257 cm^3
• 极化性: 36.41457 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A678515

A 9-substituted derivative of the polycyclic aromatic hydrocarbon (PAH) Anthracene (A678400).