Metabolite Acetaminophen sulfate

Name
Acetaminophen sulfate
HMDB ID
HMDB59911
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 231.226
Monoisotopic: 231.020143093
Chemical Formula
C8H9NO5S
InChI Key
IGTYILLPRJOVFY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
IUPAC Name
(4-acetamidophenyl)oxidanesulfonic acid
SMILES
CC(=O)NC1=CC=C(OS(O)(=O)=O)C=C1
Reactions
Predicted Properties
PropertyValueSource
Water Solubility1.54 mg/mLALOGPS
logP-1ALOGPS
logP0.43ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area92.7 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.89 m3·mol-1ChemAxon
Polarizability20.88 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon