2-bromo-6-nitro-4-(pentafluoro-$l^{6}-sulfanyl)phenol

• ChemBase编号: 98276
• 分子式: C6H3BrF5NO3S
• 平均质量: 344.053936
• 单一同位素质量: 342.89371706
• SMILES: S(c1cc(c(c(c1)[N+](=O)[O-])O)Br)(F)(F)(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1O)Br)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H3BrF5NO3S/c7-4-1-3(17(8,9,10,11)12)2-5(6(4)14)13(15)16/h1-2,14H
• InChIKey: DBQXYFIOJPTQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-6-nitro-4-(pentafluoro-$l^{6}-sulfanyl)phenol
• IUPAC传统名: 2-bromo-6-nitro-4-(pentafluoro-$l^{6}-sulfanyl)phenol
• 别名: 3-Bromo-4-hydroxy-5-nitropentafluorosulphanylbenzene; 3-Bromo-4-hydroxy-5-nitrophenylsulphur pentafluoride

登记号

• PubChem SID: 162105149
• PubChem CID: 45933654

理论计算性质

• Acid pKa: 3.6911738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6421895
• LogD (pH = 7.4): 1.8384057
• Log P: 4.3902
• 摩尔折射率: 55.665 cm^3
• 极化性: 20.228222 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Toxic/Irritant