3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

• ChemBase编号: 96395
• 分子式: C17H13F3O3S
• 平均质量: 354.3435296
• 单一同位素质量: 354.05374994
• SMILES: s1c(c(C2OCCO2)cc1)/C=C/C(=O)c1cccc(c1)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)/C=C/c1sccc1C1OCCO1
• InChI: InChI=1S/C17H13F3O3S/c18-17(19,20)12-3-1-2-11(10-12)14(21)4-5-15-13(6-9-24-15)16-22-7-8-23-16/h1-6,9-10,16H,7-8H2
• InChIKey: CZTDQOJHSWOWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
• IUPAC传统名: 3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
• 别名: 3-[3-(1,3-dioxolan-2-yl)-2-thienyl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

登记号

• MDL号: MFCD00096839
• PubChem SID: 162083044
• PubChem CID: 5709463

理论计算性质

• Acid pKa: 15.198964
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6642094
• LogD (pH = 7.4): 4.6642094
• Log P: 4.6642094
• 摩尔折射率: 85.1198 cm^3
• 极化性: 31.32212 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true