2-hydroxy-5-(pentafluoro-$l^{6}-sulfanyl)benzaldehyde

• ChemBase编号: 98280
• 分子式: C7H5F5O2S
• 平均质量: 248.170416
• 单一同位素质量: 247.9930415
• SMILES: S(c1cc(c(cc1)O)C=O)(F)(F)(F)(F)F
• Canonical SMILES: O=Cc1cc(ccc1O)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H5F5O2S/c8-15(9,10,11,12)6-1-2-7(14)5(3-6)4-13/h1-4,14H
• InChIKey: GNLGOMVJAGNVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-(pentafluoro-$l^{6}-sulfanyl)benzaldehyde
• IUPAC传统名: 2-hydroxy-5-(pentafluoro-$l^{6}-sulfanyl)benzaldehyde
• 别名: 3-Formyl-4-hydroxyphenylsulphur pentafluoride; 2-Hydroxy-5-(pentafluorothio)benzaldehyde

登记号

• MDL号: MFCD11501046
• PubChem SID: 162084727
• PubChem CID: 45933657

理论计算性质

• Acid pKa: 6.792349
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9487512
• LogD (pH = 7.4): 3.2714233
• Log P: 3.9703
• 摩尔折射率: 47.3015 cm^3
• 极化性: 16.712126 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Toxic/Irritant