{[5-chloro-3-(trifluoromethyl)pyridin-2-yl](methyl)-$l^{4}-sulfanylidene}azanium 2,4,6-trimethylbenzene-1-sulfonate

• ChemBase编号: 9558
• 分子式: C16H18ClF3N2O3S2
• 平均质量: 442.9039296
• 单一同位素质量: 442.03994679
• SMILES: c1(cnc(c(c1)C(F)(F)F)S(=[NH2+])C)Cl.c1(cc(cc(c1S(=O)(=O)[O-])C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)[O-].Clc1cnc(c(c1)C(F)(F)F)S(=[NH2+])C
• InChI: InChI=1S/C9H12O3S.C7H6ClF3N2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-14(12)6-5(7(9,10)11)2-4(8)3-13-6/h4-5H,1-3H3,(H,10,11,12);2-3,12H,1H3
• InChIKey: JLXKQLRHVQMYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-chloro-3-(trifluoromethyl)pyridin-2-yl](methyl)-$l^{4}-sulfanylidene}azanium 2,4,6-trimethylbenzene-1-sulfonate
• IUPAC传统名: {[5-chloro-3-(trifluoromethyl)pyridin-2-yl](methyl)-$l^{4}-sulfanylidene}azanium 2,4,6-trimethylbenzenesulfonate
• 别名: S-[5-Chloro-3-(trifluoromethyl)pyrid-2-yl]-S-methylsulfilimine 2,4,6-trimethylbenzenesulfonate; S-[5-Chloro-3-(trifluoromethyl)pyridin-2-yl]-S-methylsulphilimine 2,4,6-trimethylbenzenesulphonate

登记号

• CAS号: 175203-07-3
• MDL号: MFCD00068013
• PubChem SID: 160972865
• PubChem CID: 2736705

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.487111
• LogD (pH = 7.4): 1.5767292
• Log P: 1.5780002
• 摩尔折射率: 53.1959 cm^3
• 极化性: 19.105656 Å^3
• 极化表面积: 38.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 167-170°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false