Identification

PhytoHub ID
PHUB001752
Name
4-Hydroxybenzoic acid -3-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
233.17
Monoisotopic Mass
232.976147255
Chemical Formula
C7H5O7S
IUPAC Name
5-carboxy-2-hydroxyphenyl sulfate
InChI Key
GSFKEOSQCKWCLH-UHFFFAOYSA-M
InChI Identifier
InChI=1S/C7H6O7S/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)/p-1
SMILES
OC(=O)C1=CC=C(O)C(OS([O-])(=O)=O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.04e+01 g/l
LogS (ALOGPS)
-1.38
LogP (ALOGPS)
0.50
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
123.96000000000001
Refractivity
46.146100000000004
Polarizability
18.741498759510613
Formal Charge
-1
Physiological Charge
-2
pKa (strongest basic)
-4.517435120762646
pKa (strongest acidic)
-2.69575942997587
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 4-Hydroxybenzoic acid -3-sulfateraturineC7H5O7S232.976147255 Publications
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