sodium 2-(benzyloxy)-5-(methoxycarbonyl)phenyl sulfate

• ChemBase ID: 161890
• Molecular Formular: C15H13NaO7S
• Molecular Mass: 360.31429
• Monoisotopic Mass: 360.02796804
• SMILES: c1c(c(cc(c1)C(=O)OC)OS(=O)(=O)[O-])OCc1ccccc1.[Na+]
• Canonical SMILES: COC(=O)c1ccc(c(c1)OS(=O)(=O)[O-])OCc1ccccc1.[Na+]
• InChI: InChI=1S/C15H14O7S.Na/c1-20-15(16)12-7-8-13(14(9-12)22-23(17,18)19)21-10-11-5-3-2-4-6-11;/h2-9H,10H2,1H3,(H,17,18,19);/q;+1/p-1
• InChIKey: WGYFASLUYTXWBO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(benzyloxy)-5-(methoxycarbonyl)phenyl sulfate
• IUPAC Traditional name: sodium 2-(benzyloxy)-5-(methoxycarbonyl)phenyl sulfate
• Synonyms: 4-Hydroxy-3-(sulfooxy)benzoic Acid 3-O-Sulfate Sodium Salt Methyl Ester

Database IDs

• PubChem SID: 162256025
• PubChem CID: 71313911

CALCULATED PROPERTIES

• Acid pKa: -2.1493187
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.38824946
• LogD (pH = 7.4): 0.3882472
• Log P: 2.764646
• Molar Refractivity: 80.0101 cm^3
• Polarizability: 32.143177 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - B288255

Intermediate in the synthesis of a metabolite of 3,4-Dihydroxybenzoic Acid (D451680).