diammonium 4-{2-[4-(sulfonatooxy)phenyl]propan-2-yl}phenyl sulfate

• ChemBase编号: 162514
• 分子式: C15H22N2O8S2
• 平均质量: 422.47378
• 单一同位素质量: 422.08175767
• SMILES: c1(C(c2ccc(cc2)OS(=O)(=O)[O-])(C)C)ccc(cc1)OS(=O)(=O)[O-].[NH4+].[NH4+]
• Canonical SMILES: CC(c1ccc(cc1)OS(=O)(=O)[O-])(c1ccc(cc1)OS(=O)(=O)[O-])C.[NH4+].[NH4+]
• InChI: InChI=1S/C15H16O8S2.2H3N/c1-15(2,11-3-7-13(8-4-11)22-24(16,17)18)12-5-9-14(10-6-12)23-25(19,20)21;;/h3-10H,1-2H3,(H,16,17,18)(H,19,20,21);2*1H3
• InChIKey: HVOPCNUOROLILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diammonium 4-{2-[4-(sulfonatooxy)phenyl]propan-2-yl}phenyl sulfate
• IUPAC传统名: diammonium 4-{2-[4-(sulfonatooxy)phenyl]propan-2-yl}phenyl sulfate
• 别名: 4,4'-(1-Methylethylidene)bis-Phenol Bis(hydrogen sulfate) Diammonium Salt; Bisphenol A Bissulfate Diammonium Salt

登记号

• CAS号: 857283-05-7
• PubChem SID: 162256649
• PubChem CID: 71314145

理论计算性质

• Acid pKa: -2.1864092
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6584395
• LogD (pH = 7.4): -1.6584487
• Log P: 3.0943487
• 摩尔折射率: 97.0153 cm^3
• 极化性: 35.895668 Å^3
• 极化表面积: 132.86 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

• 溶解度: Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B619525

A bisphenol derivative.