Identification

PhytoHub ID
PHUB001431
Name
Sinapic acid-O-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
304.27
Monoisotopic Mass
304.02528852
Chemical Formula
C11H12O8S
IUPAC Name
sinapinic acid-O-sulphate
InChI Key
LAHUBJBDDCZJTK-ONEGZZNKSA-N
InChI Identifier
InChI=1S/C11H12O8S/c1-17-8-5-7(6-9(18-2)11(8)13)3-4-10(12)19-20(14,15)16/h3-6,13H,1-2H3,(H,14,15,16)/b4-3+
SMILES
COC1=CC(\C=C\C(=O)OS(O)(=O)=O)=CC(OC)=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.93e-01 g/l
LogS (ALOGPS)
-3.02
LogP (ALOGPS)
0.18
Hydrogen Acceptors
7
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
119.36
Refractivity
68.2458
Polarizability
28.01876447406375
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.607270779053683
pKa (strongest acidic)
-2.4900309265113285
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
Sinapic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Sinapic acid Sinapic acid-O-sulfateNot AvailableNot Availablehost metabolismC11H12O8S304.02528852
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