disodium 4-(benzyloxy)-3-(sulfonatooxy)benzoate

• ChemBase ID: 161889
• Molecular Formular: C14H10Na2O7S
• Molecular Mass: 368.26954
• Monoisotopic Mass: 367.99426222
• SMILES: c1c(c(cc(c1)C(=O)[O-])OS(=O)(=O)[O-])OCc1ccccc1.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)c1ccc(c(c1)OS(=O)(=O)[O-])OCc1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C14H12O7S.2Na/c15-14(16)11-6-7-12(13(8-11)21-22(17,18)19)20-9-10-4-2-1-3-5-10;;/h1-8H,9H2,(H,15,16)(H,17,18,19);;/q;2*+1/p-2
• InChIKey: HAISAZPPRJDYRM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-(benzyloxy)-3-(sulfonatooxy)benzoate
• IUPAC Traditional name: disodium 4-(benzyloxy)-3-(sulfonatooxy)benzoate
• Synonyms: 5-Carboxy-2-benzyloxyphenyl 3-O-Sulfate Disodium Salt; 4-Hydroxy-3-(sulfooxy)benzoic Acid 3-O-Sulfate Disodium Salt

Database IDs

• PubChem SID: 162256024
• PubChem CID: 71313909

CALCULATED PROPERTIES

• Acid pKa: -2.2298782
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3685217
• LogD (pH = 7.4): -3.0546956
• Log P: 2.418752
• Molar Refractivity: 86.0781 cm^3
• Polarizability: 29.989868 Å^3
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Pale Yellow Powder

DETAILS

Toronto Research Chemicals - B288250

Protected metabolite of 3,4-Dihydroxybenzoic Acid (D451680).

REFERENCES

• Pennings, Ed.J.M, et al.: Biochem. J., 193, 869 (1981)