disodium 3-hydroxy-5-(sulfonatooxy)benzoate

• ChemBase ID: 167775
• Molecular Formular: C7H4Na2O7S
• Molecular Mass: 278.147
• Monoisotopic Mass: 277.94731203
• SMILES: c1(cc(cc(c1)C(=O)[O-])OS(=O)(=O)[O-])O.[Na+].[Na+]
• Canonical SMILES: Oc1cc(cc(c1)C(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C7H6O7S.2Na/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13;;/h1-3,8H,(H,9,10)(H,11,12,13);;/q;2*+1/p-2
• InChIKey: MNZOQAUHYLRTKF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-hydroxy-5-(sulfonatooxy)benzoate
• IUPAC Traditional name: disodium 3-hydroxy-5-(sulfonatooxy)benzoate
• Synonyms: α-Resorcylic Acid 3-O-Sulfate Sodium; 5-Carboxyresorcinol 3-O-Sulfate Sodium; 3,5-Dihydroxybenzoic Acid 3-O-Sulfate Sodium Salt

Database IDs

• PubChem SID: 162261908
• PubChem CID: 71316224

CALCULATED PROPERTIES

• Acid pKa: -2.7037077
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.7467093
• LogD (pH = 7.4): -5.189223
• Log P: 0.5483847
• Molar Refractivity: 56.9832 cm^3
• Polarizability: 18.714876 Å^3
• Polar Surface Area: 126.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 250-252°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - D451710

3,5-Dihydroxybenzoic Acid 3-O-Sulfate is a possible metabolite of alkylresorcinol in humans.