ammonium [(1S,3R,4R,7S)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate

• ChemBase编号: 70645
• 分子式: C10H18BrNO4S
• 平均质量: 328.22322
• 单一同位素质量: 327.01399106
• SMILES: [NH4+].C(S(=O)(=O)[O-])[C@@]1([C@]2(C(=O)[C@@H]([C@@H]1CC2)Br)C)C
• Canonical SMILES: Br[C@H]1C(=O)[C@@]2([C@@]([C@H]1CC2)(C)CS(=O)(=O)[O-])C.[NH4+]
• InChI: InChI=1S/C10H15BrO4S.H3N/c1-9-4-3-6(7(11)8(9)12)10(9,2)5-16(13,14)15;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H3/t6-,7+,9+,10-;/m0./s1
• InChIKey: GFBVBBRNPGPROZ-ORUKMIDOSA-N

名称和登记号

名称

• IUPAC标准名: ammonium [(1S,3R,4R,7S)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate
• IUPAC传统名: ammonium [(1S,3R,4R,7S)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate
• 别名: Ammonium ((1S,3R,4R,7S)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl)methanesulfonate

登记号

• CAS号: 55870-50-3
• MDL号: MFCD00151070
• PubChem SID: 162036360
• PubChem CID: 56965766

理论计算性质

• Acid pKa: -1.1749245
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.646795
• LogD (pH = 7.4): -0.64681643
• Log P: 1.7295821
• 摩尔折射率: 60.9887 cm^3
• 极化性: 25.263432 Å^3
• 极化表面积: 74.27 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: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%