methyl N-{4-[(heptafluoropropyl)sulfanyl]phenyl}carbamate

• ChemBase编号: 281729
• 分子式: C11H8F7NO2S
• 平均质量: 351.2405424
• 单一同位素质量: 351.01639704
• SMILES: C(C(Sc1ccc(NC(=O)OC)cc1)(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: COC(=O)Nc1ccc(cc1)SC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H8F7NO2S/c1-21-8(20)19-6-2-4-7(5-3-6)22-11(17,18)9(12,13)10(14,15)16/h2-5H,1H3,(H,19,20)
• InChIKey: JIEQWSRGQSCTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{4-[(heptafluoropropyl)sulfanyl]phenyl}carbamate
• IUPAC传统名: methyl N-{4-[(heptafluoropropyl)sulfanyl]phenyl}carbamate
• 别名: methyl N-{4-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]phenyl}carbamate

登记号

• MDL号: MFCD00519671
• PubChem SID: 180667260
• PubChem CID: 1584836

理论计算性质

• Acid pKa: 12.943043
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.577551
• LogD (pH = 7.4): 4.5775495
• Log P: 4.577551
• 摩尔折射率: 66.1871 cm^3
• 极化性: 23.635052 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.544

产品相关信息

• 纯度: 95%