Metabolite Acetaminophen sulfate
- Name
- Acetaminophen sulfate
- Description
- Not Available
- Structure
- Synonyms
- 4-acetaminophen sulfate / Acetaminophen sulfate ester / N-(4-(Sulfooxy)phenyl)acetamide / N-Acetyl-4-aminophenol sulfate / Paracetamol sulfate
- UNII
- S6002H6J9F
- CAS number
- 10066-90-7
- 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
- Acetaminophen Acetaminophen sulfate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.013194 predictedDarkChem Lite v0.1.0 [M-H]- 157.666394 predictedDarkChem Lite v0.1.0 [M-H]- 157.972594 predictedDarkChem Lite v0.1.0 [M-H]- 146.31108 predictedDeepCCS 1.0 (2019) [M+H]+ 159.026494 predictedDarkChem Lite v0.1.0 [M+H]+ 158.928394 predictedDarkChem Lite v0.1.0 [M+H]+ 159.061194 predictedDarkChem Lite v0.1.0 [M+H]+ 148.68 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.367994 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.959394 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.431294 predictedDarkChem Lite v0.1.0 [M+Na]+ 154.76224 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0059911
- ChemSpider
- 75741
- ChEBI
- 32635
- ChEMBL
- CHEMBL3544802
- ZINC
- ZINC000002382375
- Predicted Properties
Property Value Source Water Solubility 1.54 mg/mL ALOGPS logP -1 ALOGPS logP 0.43 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) -2.2 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 92.7 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 52.89 m3·mol-1 Chemaxon Polarizability 20.88 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon