Identification

PhytoHub ID
PHUB001294
Name
Vanillic acid-4-O-sulfate
Systematic Name
3-methoxybenzoic acid-4-sulfate
Synonyms
  • 3-Methoxybenzoic acid-4-sulfate
  • Vanillic acid-4-sulfate
CAS Number
Not Available
Average Mass
248.21
Monoisotopic Mass
247.9990733
Chemical Formula
C8H8O7S
IUPAC Name
3-methoxy-4-(sulfooxy)benzoic acid
InChI Key
TXRKUXPAEPOCIX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O7S/c1-14-7-4-5(8(9)10)2-3-6(7)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)
SMILES
COC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.38e+00 g/l
LogS (ALOGPS)
-2.02
LogP (ALOGPS)
-0.77
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
110.13000000000001
Refractivity
51.75010000000001
Polarizability
21.064637082458326
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.929206541662974
pKa (strongest acidic)
-2.5583886644089846
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-glucoside Vanillic acid-4-O-sulfatehumanfaeces, serum, urineC8H8O7S247.9990733 Publications
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