Metabolite Sulfinpyrazone sulfone

Name
Sulfinpyrazone sulfone
Description
Not Available
Structure
Synonyms
Not Available
UNII
5M9FOG2KDI
CAS number
Not Available
Weight
Average: 420.481
Monoisotopic: 420.114377828
Chemical Formula
C23H20N2O4S
InChI Key
DQUYGWDNTAETLI-UHFFFAOYSA-N
InChI
InChI=1S/C23H20N2O4S/c26-22-21(16-17-30(28,29)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
IUPAC Name
4-[2-(benzenesulfonyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione
SMILES
O=C1C(CCS(=O)(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002f-5952000000-393d295f266ce09a30a6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0002900000-6ad608ddee09fa29f69e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-0500900000-a4645fbeccdb1f1f6e83
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-0169400000-b75631a29965c9ea335f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0v03-1479700000-ed3f779c71f653e74447
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-2936200000-a34cb8cf04dcebe30d7d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxu-5955100000-9ac2f1539856c428e73d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.1650582
predicted
DarkChem Lite v0.1.0
[M-H]-199.22783
predicted
DeepCCS 1.0 (2019)
[M+H]+214.7794582
predicted
DarkChem Lite v0.1.0
[M+H]+201.6234
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.1212582
predicted
DarkChem Lite v0.1.0
[M+Na]+208.03304
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060944
ChemSpider
63842
ChEBI
143290
Predicted Properties
PropertyValueSource
Water Solubility0.00473 mg/mLALOGPS
logP2.37ALOGPS
logP3.29Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)3.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area74.76 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity113.2 m3·mol-1Chemaxon
Polarizability43.53 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon