Metabolite 4-Quinol sulfate
- Name
- 4-Quinol sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 274.333
Monoisotopic: 274.087494376 - Chemical Formula
- C12H18O5S
- InChI Key
- RKAQPQOYAJQIAA-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H18O5S/c1-7(2)10-5-9(17-18(14,15)16)6-11(8(3)4)12(10)13/h5-8,13H,1-4H3,(H,14,15,16)
- IUPAC Name
- [4-hydroxy-3,5-bis(propan-2-yl)phenyl]oxidanesulfonic acid
- SMILES
- CC(C)C1=CC(OS(O)(=O)=O)=CC(C(C)C)=C1O
- Reactions
- Propofol 4-Hydroxypropofol
- 4-Hydroxypropofol 1-Quinol glucuronide
- 4-Hydroxypropofol 4-Quinol sulfate
- Propofol 4-Hydroxypropofol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.05095 predictedDeepCCS 1.0 (2019) [M+H]+ 167.40895 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.50209 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8621450
- ZINC
- ZINC000031706305
- Predicted Properties
Property Value Source Water Solubility 0.321 mg/mL ALOGPS logP 0.65 ALOGPS logP 3.38 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) -1.7 Chemaxon pKa (Strongest Basic) -5.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.83 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 68.39 m3·mol-1 Chemaxon Polarizability 27.92 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