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

• ChemBase ID: 171427
• Molecular Formular: C10H13NaO8S
• Molecular Mass: 316.26019
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrate 5-[2-(acetyloxy)ethyl]-2-hydroxyphenyl sulfate
• IUPAC Traditional name: sodium hydrate 5-[2-(acetyloxy)ethyl]-2-hydroxyphenyl sulfate
• Synonyms: 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

Database IDs

• PubChem SID: 164227337
• PubChem CID: 71749406

CALCULATED PROPERTIES

• Acid pKa: -2.277013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8731678
• LogD (pH = 7.4): -0.8739056
• Log P: 1.5032387
• Molar Refractivity: 59.6123 cm^3
• Polarizability: 24.470695 Å^3
• Polar Surface Area: 112.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 80-85°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H977020

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