9-({9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}sulfanyl)nonan-1-ol

• ChemBase编号: 176270
• 分子式: C23H43F5OS2
• 平均质量: 494.708936
• 单一同位素质量: 494.2675491
• SMILES: OCCCCCCCCCSCCCCCCCCCSCCCC(F)(F)C(F)(F)F
• Canonical SMILES: OCCCCCCCCCSCCCCCCCCCSCCCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C23H43F5OS2/c24-22(25,23(26,27)28)16-15-21-31-20-14-10-6-2-5-9-13-19-30-18-12-8-4-1-3-7-11-17-29/h29H,1-21H2
• InChIKey: FWOFZCAHMYNSME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-({9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}sulfanyl)nonan-1-ol
• IUPAC传统名: 9-({9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}sulfanyl)nonan-1-ol
• 别名: 9-[[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]thio]nonanol; 9-[[9-[(4,4,5,5,5-Pentafluoropentyl)sulfenyl]nonyl]sulfenyl]nonanol

登记号

• PubChem SID: 164232180
• PubChem CID: 71751487

理论计算性质

• Acid pKa: 16.843943
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 8.775111
• LogD (pH = 7.4): 8.775111
• Log P: 8.775111
• 摩尔折射率: 127.072 cm^3
• 极化性: 48.460835 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Hexane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - P227260

Intermediate in the synthesis of Fulvestrant (F862500) impurity C.