sodium hydrate 5-[2-(acetyloxy)ethyl]-2-hydroxyphenyl sulfate

• ChemBase编号: 171427
• 分子式: C10H13NaO8S
• 平均质量: 316.26019
• 单一同位素质量: 316.02288266
• SMILES: c1c(c(cc(c1)CCOC(=O)C)OS(=O)(=O)[O-])O.O.[Na+]
• Canonical SMILES: CC(=O)OCCc1ccc(c(c1)OS(=O)(=O)[O-])O.O.[Na+]
• InChI: InChI=1S/C10H12O7S.Na.H2O/c1-7(11)16-5-4-8-2-3-9(12)10(6-8)17-18(13,14)15;;/h2-3,6,12H,4-5H2,1H3,(H,13,14,15);;1H2/q;+1;/p-1
• InChIKey: IZVYUJLSUYZYIS-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium hydrate 5-[2-(acetyloxy)ethyl]-2-hydroxyphenyl sulfate
• IUPAC传统名: sodium hydrate 5-[2-(acetyloxy)ethyl]-2-hydroxyphenyl sulfate
• 别名: Hydroxytyrosol α-Acetate-3-sulfate; 2-(3-Sulfooxy-4-hydroxyphenyl)ethyl Acetate; 4-[2-(Acetyloxy)ethyl]-1-phenol 2-Sulfate Sodium Hydrate; Hydroxy Tyrosol α-Acetate-3-Sulfate Sodium Hydrate

登记号

• PubChem SID: 164227337
• PubChem CID: 71749406

理论计算性质

• Acid pKa: -2.277013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8731678
• LogD (pH = 7.4): -0.8739056
• Log P: 1.5032387
• 摩尔折射率: 59.6123 cm^3
• 极化性: 24.470695 Å^3
• 极化表面积: 112.96 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: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 80-85°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H977020

The sulfate derivative of Hydroxytyrosol α-Acetate (H977005), an antioxidant found in olive oil.