1-{[4-(bromomethyl)phenyl]sulfanyl}-2-nitro-4-(trifluoromethyl)benzene

• ChemBase编号: 95896
• 分子式: C14H9BrF3NO2S
• 平均质量: 392.1909696
• 单一同位素质量: 390.94894619
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)Sc1ccc(cc1)CBr)[O-]
• Canonical SMILES: BrCc1ccc(cc1)Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H9BrF3NO2S/c15-8-9-1-4-11(5-2-9)22-13-6-3-10(14(16,17)18)7-12(13)19(20)21/h1-7H,8H2
• InChIKey: PIDISHAWZWUURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(bromomethyl)phenyl]sulfanyl}-2-nitro-4-(trifluoromethyl)benzene
• IUPAC传统名: 1-{[4-(bromomethyl)phenyl]sulfanyl}-2-nitro-4-(trifluoromethyl)benzene
• 别名: 1-{[4-(bromomethyl)phenyl]thio}-2-nitro-4-(trifluoromethyl)benzene

登记号

• MDL号: MFCD01570517
• PubChem SID: 162082545
• PubChem CID: 628488

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.7525654
• LogD (pH = 7.4): 5.7525654
• Log P: 5.7525654
• 摩尔折射率: 84.8909 cm^3
• 极化性: 30.71016 Å^3
• 极化表面积: 45.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false