1,1,1-trichloro-2-[({[chloro(methylsulfanyl)methylidene]amino}sulfonyl)oxy]ethane

• ChemBase编号: 140443
• 分子式: C4H5Cl4NO3S2
• 平均质量: 321.0294
• 单一同位素质量: 318.84649575
• SMILES: CS/C(=N/S(=O)(=O)OCC(Cl)(Cl)Cl)/Cl
• Canonical SMILES: CS/C(=N/S(=O)(=O)OCC(Cl)(Cl)Cl)/Cl
• InChI: InChI=1S/C4H5Cl4NO3S2/c1-13-3(5)9-14(10,11)12-2-4(6,7)8/h2H2,1H3
• InChIKey: NGCLYHLLOXVGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1-trichloro-2-[({[chloro(methylsulfanyl)methylidene]amino}sulfonyl)oxy]ethane
• IUPAC传统名: 1,1,1-trichloro-2-({[chloro(methylsulfanyl)methylidene]aminosulfonyl}oxy)ethane
• 别名: N-(2,2,2-三氯乙氧磺酰基)碳氯硫代酸 S-甲酯; S-甲基 N-(2,2,2-三氯乙氧磺酰基)碳氯亚胺硫代酸酯; N-(2,2,2-Trichloroethoxysulfonyl)carbonchlorothioic acid S methyl ester; S-Methyl N-(2,2,2-trichloroethoxysulfonyl)carbonchloroimidothioate

登记号

• CAS号: 882739-48-2
• MDL号: MFCD20730839
• PubChem SID: 162234687; 24885510
• PubChem CID: 16218344

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.800048
• LogD (pH = 7.4): 2.800048
• Log P: 2.800048
• 摩尔折射率: 61.1216 cm^3
• 极化性: 24.724037 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 75-79 °C

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C4H5Cl4NO3S2

详细说明

Sigma Aldrich - 679712

Application
制备受保护的胍衍生物的试剂。5
Reactant for preparation of:
• Muramycin analogs as antibacterial agents against drug-resistant bacteria1
• L-epicapreomycidine using rhodium-catalyzed stereoselective oxidative cyclization2
• (+)-gonyautoxin 3 via Rh-catalyzed amination3
• (+)-monobromophakellin and (+)-phakellin via a strategy applicable to synthesis of more complex members of this family of marine sponge-derived alkaloids including palau′amine4
• 2-imidazolidinones and 2-imino-1,3-imidazolidines5
包装
1, 5 g in glass bottle