Metabolite O-Desmethylnaproxen sulfate
- Name
- O-Desmethylnaproxen sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 296.296
Monoisotopic: 296.035458806 - Chemical Formula
- C13H12O6S
- InChI Key
- BNKMSCMOWGCUOF-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H12O6S/c1-8(13(14)15)9-2-3-11-7-12(19-20(16,17)18)5-4-10(11)6-9/h2-8H,1H3,(H,14,15)(H,16,17,18)
- IUPAC Name
- 2-[6-(sulfooxy)naphthalen-2-yl]propanoic acid
- SMILES
- CC(C(O)=O)C1=CC2=C(C=C1)C=C(OS(O)(=O)=O)C=C2
- Reactions
- Naproxen O-Desmethylnaproxen
- O-Desmethylnaproxen O-Desmethylnaproxen sulfate
- O-Desmethylnaproxen O-Desmethylnaproxen acyl glucuronide
- O-Desmethylnaproxen O-Desmethylnaproxen O-glucuronide
- Naproxen O-Desmethylnaproxen
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.014 predictedDeepCCS 1.0 (2019) [M+H]+ 166.37201 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.95915 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8147370
- Predicted Properties
Property Value Source Water Solubility 0.133 mg/mL ALOGPS logP 0.45 ALOGPS logP 2.36 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) -1.8 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 100.9 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 70.36 m3·mol-1 Chemaxon Polarizability 28.22 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon