disodium 4-hydroxy-3-(sulfonatooxy)benzoate

• ChemBase ID: 167773
• Molecular Formular: C7H4Na2O7S
• Molecular Mass: 278.147
• Monoisotopic Mass: 277.94731203
• SMILES: c1c(c(cc(c1)C(=O)[O-])OS(=O)(=O)[O-])O.[Na+].[Na+]
• Canonical SMILES: Oc1ccc(cc1OS(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C7H6O7S.2Na/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13;;/h1-3,8H,(H,9,10)(H,11,12,13);;/q;2*+1/p-2
• InChIKey: QMFJLRXTWLZGAE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-hydroxy-3-(sulfonatooxy)benzoate
• IUPAC Traditional name: disodium 4-hydroxy-3-(sulfonatooxy)benzoate
• Synonyms: 4-Hydroxy-3-(sulfooxy)benzoic Acid 3-O-Sulfate Sodium; 5-Carboxy-2-hydroxyphenyl Sulfate 3-O-Sulfate Sodium; 3,4-Dihydroxybenzoic Acid 3-O-Sulfate Sodium Salt

Database IDs

• PubChem SID: 162261906
• PubChem CID: 71316221

CALCULATED PROPERTIES

• Acid pKa: -2.6957595
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5674691
• LogD (pH = 7.4): -4.2612057
• Log P: 1.1983848
• Molar Refractivity: 56.9832 cm^3
• Polarizability: 18.715548 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 to Off-White Solid
• Melting Point: 251-253°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - D451690

3,4-Dihydroxybenzoic Acid 3-O-Sulfate is a metabolite of 3,4-Dihydroxybenzoic Acid (D451680).

REFERENCES

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