pentafluorophenyl 2-{4-methyl-4H,6H,7H-thieno[3,2-c]pyran-4-yl}acetate

• ChemBase编号: 100268
• 分子式: C16H11F5O3S
• 平均质量: 378.313756
• 单一同位素质量: 378.03490631
• SMILES: s1ccc2c1CCOC2(C)CC(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(CC1(C)OCCc2c1ccs2)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H11F5O3S/c1-16(7-3-5-25-8(7)2-4-23-16)6-9(22)24-15-13(20)11(18)10(17)12(19)14(15)21/h3,5H,2,4,6H2,1H3
• InChIKey: BUMVUDPJNUNDAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 2-{4-methyl-4H,6H,7H-thieno[3,2-c]pyran-4-yl}acetate
• IUPAC传统名: pentafluorophenyl 2-{4-methyl-6H,7H-thieno[3,2-c]pyran-4-yl}acetate
• 别名: pentafluorophenyl (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)acetate; Pentafluorophenyl (6,7-dihydro-4-methyl-4H-thieno[3,2-c]pyran-4-yl)acetate 97%

登记号

• CAS号: 916766-89-7
• MDL号: MFCD09817505
• PubChem SID: 162086909
• PubChem CID: 24229642

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3744946
• LogD (pH = 7.4): 4.3744946
• Log P: 4.3744946
• 摩尔折射率: 78.6561 cm^3
• 极化性: 29.266758 Å^3
• 极化表面积: 35.53 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: Harmful

产品相关信息

• 纯度: 95%