methyl 3-(chlorosulfonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

• ChemBase编号: 99704
• 分子式: C13H8ClF3O4S2
• 平均质量: 384.7784296
• 单一同位素质量: 383.95046308
• SMILES: s1c(c(c2ccccc2)c(c1C(=O)OC)S(=O)(=O)Cl)C(F)(F)F
• Canonical SMILES: COC(=O)c1sc(c(c1S(=O)(=O)Cl)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H8ClF3O4S2/c1-21-12(18)9-10(23(14,19)20)8(7-5-3-2-4-6-7)11(22-9)13(15,16)17/h2-6H,1H3
• InChIKey: QTEYQFWTRAYGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(chlorosulfonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-(chlorosulfonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• 别名: 2-(Methoxycarbonyl)-4-phenyl-5-(trifluoromethyl)thiophene-3-sulphonyl chloride; Methyl 3-(chlorosulphonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate; methyl 3-(chlorosulfonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

登记号

• CAS号: 306935-98-8
• MDL号: MFCD02090166
• PubChem SID: 162085961
• PubChem CID: 2778708

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4934206
• LogD (pH = 7.4): 4.4934206
• Log P: 4.4934206
• 摩尔折射率: 80.0614 cm^3
• 极化性: 31.788502 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 68-70°C

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 95%