5-{[2-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 277201
• 分子式: C11H6F3NO2S
• 平均质量: 273.2310496
• 单一同位素质量: 273.0071341
• SMILES: N1C(=O)S/C(=C\c2c(C(F)(F)F)cccc2)/C1=O
• Canonical SMILES: O=C1NC(=O)/C(=C/c2ccccc2C(F)(F)F)/S1
• InChI: InChI=1S/C11H6F3NO2S/c12-11(13,14)7-4-2-1-3-6(7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)
• InChIKey: YXDYUYLHVUQYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 5-{[2-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione
• 别名: 5-{[2-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione

登记号

• MDL号: MFCD01835941
• PubChem SID: 164333111
• PubChem CID: 1327345

理论计算性质

• Acid pKa: 7.1524363
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7183554
• LogD (pH = 7.4): 2.29426
• Log P: 2.7278075
• 摩尔折射率: 62.1947 cm^3
• 极化性: 22.434063 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 170 - 172°C
• 疏水性(logP): 2.595

产品相关信息

• 纯度: 95%