(3-chloro-1-benzothiophen-2-yl)[4-(trifluoromethoxy)phenyl]methanone

• ChemBase编号: 94894
• 分子式: C16H8ClF3O2S
• 平均质量: 356.7467296
• 单一同位素质量: 355.98856284
• SMILES: s1c2c(cccc2)c(c1C(=O)c1ccc(cc1)OC(F)(F)F)Cl
• Canonical SMILES: O=C(c1sc2c(c1Cl)cccc2)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H8ClF3O2S/c17-13-11-3-1-2-4-12(11)23-15(13)14(21)9-5-7-10(8-6-9)22-16(18,19)20/h1-8H
• InChIKey: FXMWBLIZUOCAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-chloro-1-benzothiophen-2-yl)[4-(trifluoromethoxy)phenyl]methanone
• IUPAC传统名: (3-chloro-1-benzothiophen-2-yl)[4-(trifluoromethoxy)phenyl]methanone
• 别名: (3-Chlorobenzo[b]thiophen-2-yl)[4-(trifluoromethoxy)phenyl)]methanone 98%

登记号

• MDL号: MFCD04972701
• PubChem SID: 162081548
• PubChem CID: 40427092

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.476219
• LogD (pH = 7.4): 6.476219
• Log P: 6.476219
• 摩尔折射率: 77.6328 cm^3
• 极化性: 31.841648 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant