4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-sulfonyl chloride

• ChemBase编号: 101724
• 分子式: C11H7ClF3NO2S2
• 平均质量: 341.7569896
• 单一同位素质量: 340.95588281
• SMILES: c1(S(=O)(=O)Cl)sc(nc1C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1nc(sc1S(=O)(=O)Cl)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3NO2S2/c1-6-10(20(12,17)18)19-9(16-6)7-2-4-8(5-3-7)11(13,14)15/h2-5H,1H3
• InChIKey: FIPBWMJINRBLKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-sulfonyl chloride
• IUPAC传统名: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-sulfonyl chloride
• 别名: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-sulfonyl chloride

登记号

• CAS号: 568577-83-3
• MDL号: MFCD04974054
• PubChem SID: 162087141
• PubChem CID: 2794632

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7783263
• LogD (pH = 7.4): 3.7783265
• Log P: 3.7783265
• 摩尔折射率: 80.2873 cm^3
• 极化性: 27.574003 Å^3
• 极化表面积: 47.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 90%