tert-butyl 4-[(methanesulfonylsulfanyl)methyl]phenyl dicarbonate

• ChemBase编号: 162543
• 分子式: C14H18O7S2
• 平均质量: 362.41852
• 单一同位素质量: 362.04939492
• SMILES: c1cc(ccc1CSS(=O)(=O)C)OC(=O)OC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Oc1ccc(cc1)CSS(=O)(=O)C)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18O7S2/c1-14(2,3)21-13(16)20-12(15)19-11-7-5-10(6-8-11)9-22-23(4,17)18/h5-8H,9H2,1-4H3
• InChIKey: UXATZDNKAGFYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(methanesulfonylsulfanyl)methyl]phenyl dicarbonate
• IUPAC传统名: tert-butyl 4-[(methanesulfonylsulfanyl)methyl]phenyl dicarbonate
• 别名: Methanesulfonothioic Acid S-[[4-[[[[(1,1-Dimethylethoxy)carbonyl]oxy]carbonyl]oxy]phenyl]methyl] Ester; p-O-t-Boc-benzylmethanethiosulfonate

登记号

• CAS号: 887353-41-5
• PubChem SID: 162256678
• PubChem CID: 4180459

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3017395
• LogD (pH = 7.4): 3.3017395
• Log P: 3.3017395
• 摩尔折射率: 84.9797 cm^3
• 极化性: 34.700134 Å^3
• 极化表面积: 95.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Ethyl Acetate
• 外观: White Powder
• 熔点: 93-95°C