Identification

PhytoHub ID
PHUB001921
Name
3-Hydroxybenzoic acid-4-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
248.21
Monoisotopic Mass
247.999073772
Chemical Formula
C8H8O7S
IUPAC Name
2-[3-hydroxy-4-(sulfooxy)phenyl]acetic acid
InChI Key
ZQTJTTSZJNFQGJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O7S/c9-6-3-5(4-8(10)11)1-2-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)
SMILES
OC(=O)CC1=CC=C(OS(O)(=O)=O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
3.02e+00 g/l
LogS (ALOGPS)
-1.91
LogP (ALOGPS)
-0.78
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
121.13000000000001
Refractivity
51.3192
Polarizability
20.981003713208388
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.421460085600957
pKa (strongest acidic)
-2.3575815891937606
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
Caffeic acid(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Caffeic acid 3-Hydroxybenzoic acid-4-sulfatehumanNot AvailableC8H8O7S247.999073772 Publications
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