bis(trifluoromethyl)thieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid

• ChemBase编号: 94749
• 分子式: C10H2F6O6S
• 平均质量: 364.1746992
• 单一同位素质量: 363.9476281
• SMILES: O1C(=C(Oc2c(sc(c12)C(=O)O)C(=O)O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)c1sc(c2c1OC(=C(O2)C(F)(F)F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H2F6O6S/c11-9(12,13)5-6(10(14,15)16)22-2-1(21-5)3(7(17)18)23-4(2)8(19)20/h(H,17,18)(H,19,20)
• InChIKey: MDSMPXPEPBNWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(trifluoromethyl)thieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid
• IUPAC传统名: bis(trifluoromethyl)thieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid
• 别名: 2,3-Bis(trifluoromethyl)thieno[3,4-b][1,4]dioxene-5,7-carboxylic acid 98%

登记号

• MDL号: MFCD04972685
• PubChem SID: 162081403
• PubChem CID: 40427088

理论计算性质

• Acid pKa: 3.6613507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.72906893
• LogD (pH = 7.4): -4.011066
• Log P: 2.262185
• 摩尔折射率: 60.6206 cm^3
• 极化性: 21.625399 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant