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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-36c6dca5dacee3dfcedd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f9i-0910000000-ad1cdd11227fa1265945
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-970fa8b3ca87e18cc9d7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1900000000-f20cb46751c04a005916
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9030000000-6dc094a7fc04bd9cecbe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-8930000000-c37ea9a32fcb189fd5dd
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.05095
predicted
DeepCCS 1.0 (2019)
[M+H]+167.40895
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.50209
predicted
DeepCCS 1.0 (2019)
ChemSpider
8621450
ZINC
ZINC000031706305
Predicted Properties
PropertyValueSource
Water Solubility0.321 mg/mLALOGPS
logP0.65ALOGPS
logP3.38Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)-1.7Chemaxon
pKa (Strongest Basic)-5.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.83 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity68.39 m3·mol-1Chemaxon
Polarizability27.92 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon