Identification

PhytoHub ID
PHUB001594
Name
Caffeic acid 3'-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
260.221
Monoisotopic Mass
259.9990733
Chemical Formula
C9H8O7S
IUPAC Name
(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoic acid
InChI Key
VWQNTRNACRFUCQ-DUXPYHPUSA-N
InChI Identifier
InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+
SMILES
[H]\C(=C(\[H])C1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
7.54e-01 g/l
LogS (ALOGPS)
-2.54
LogP (ALOGPS)
-0.37
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
121.13000000000001
Refractivity
57.0135
Polarizability
22.487222315069936
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.407550401842359
pKa (strongest acidic)
-2.3026952822384072
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 Caffeic acid 3'-sulfatehumanplasmaC9H8O7S259.9990733 Publications
Back