5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylic acid

• ChemBase编号: 801663
• 分子式: C4HF3N2O2S
• 平均质量: 198.1231496
• 单一同位素质量: 197.97108294
• SMILES: s1c(nnc1C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C4HF3N2O2S/c5-4(6,7)3-9-8-1(12-3)2(10)11/h(H,10,11)
• InChIKey: SFBQYVLKYKXYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylic acid
• IUPAC传统名: 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylic acid
• 别名: 5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOLE-2-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 2.7734842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6250294
• LogD (pH = 7.4): -2.4572513
• Log P: 1.0388131
• 摩尔折射率: 33.5735 cm^3
• 极化性: 11.6713 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%