N-(4-tert-butylphenyl)-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide

• ChemBase编号: 143264
• 分子式: C12H13F6NO4S2
• 平均质量: 413.3563392
• 单一同位素质量: 413.01901922
• SMILES: CC(C)(C)c1ccc(cc1)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)N(S(=O)(=O)C(F)(F)F)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H13F6NO4S2/c1-10(2,3)8-4-6-9(7-5-8)19(24(20,21)11(13,14)15)25(22,23)12(16,17)18/h4-7H,1-3H3
• InChIKey: JSAPQUASEXOFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-tert-butylphenyl)-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide
• IUPAC传统名: N-(4-tert-butylphenyl)-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide
• 别名: N-(4-叔丁基苯基)双(三氟甲烷磺酰亚胺); N-[4-(1,1-Dimethylethyl)phenyl]-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]-methanesulfonamide; N-(4-tert-Butylphenyl)bis(trifluoromethanesulfonimide)

登记号

• CAS号: 121287-02-3
• MDL号: MFCD16875668
• PubChem SID: 162237485
• PubChem CID: 15602477

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.5919094
• LogD (pH = 7.4): 5.5919094
• Log P: 5.5919094
• 摩尔折射率: 75.4748 cm^3
• 极化性: 30.094297 Å^3
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 108-112 °C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C12H13F6NO4S2

详细说明

Sigma Aldrich - 725234

包装
5, 25 g in glass bottle
Application
Reactant for synthesis of spirastrellolide F methyl ester1