Identification

PhytoHub ID
PHUB001278
Name
Isovanillic acid-3-O-sulfate
Synonyms
  • 4-Methoxybenzoic acid-3-sulfate
CAS Number
Not Available
Average Mass
248.21
Monoisotopic Mass
247.999073772
Chemical Formula
C8H8O7S
IUPAC Name
4-methoxy-3-(sulfooxy)benzoic acid
InChI Key
VSFFJSSUGMYRMP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)
SMILES
COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.13e+00 g/l
LogS (ALOGPS)
-2.07
LogP (ALOGPS)
-0.73
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
110.13
Refractivity
51.7501
Polarizability
21.03922975456609
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.9398952684319335
pKa (strongest acidic)
-2.561262360567407
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-glucoside Isovanillic acid-3-O-sulfatehumanfaeces, serum, urineC8H8O7S247.999073772 Publications
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