2-{[(tert-butoxy)carbonyl]amino}-5-(trifluoromethyl)thiophene-3-carboxylic acid

• ChemBase编号: 801574
• 分子式: C11H12F3NO4S
• 平均质量: 311.2774896
• 单一同位素质量: 311.04391353
• SMILES: s1c(c(cc1C(F)(F)F)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1sc(cc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO4S/c1-10(2,3)19-9(18)15-7-5(8(16)17)4-6(20-7)11(12,13)14/h4H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: ZXEHAQNDKBYODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}-5-(trifluoromethyl)thiophene-3-carboxylic acid
• IUPAC传统名: 2-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)thiophene-3-carboxylic acid
• 别名: 2-[(TERT-BUTOXYCARBONYL)AMINO]-5-(TRIFLUOROMETHYL)THIOPHENE-3-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.4386127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4479089
• LogD (pH = 7.4): 0.10565867
• Log P: 3.4985156
• 摩尔折射率: 65.6299 cm^3
• 极化性: 24.038294 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%