Metabolite Sulindac sulfone

Name
Sulindac sulfone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 372.41
Monoisotopic: 372.083157927
Chemical Formula
C20H17FO4S
InChI Key
MVGSNCBCUWPVDA-UHFFFAOYSA-N
InChI
InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)
IUPAC Name
2-{5-fluoro-1-[(4-methanesulfonylphenyl)methylidene]-2-methyl-1H-inden-3-yl}acetic acid
SMILES
CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)C1=CC1=CC=C(C=C1)S(C)(=O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0007-2079000000-a74cccb4de104b3fcf3e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fr-0009000000-3d5f72edf1117eea67f2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-0009000000-2d3e0c221b2ae037e8eb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abi-0009000000-a9a5282965f18a695524
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-cb8831730b755c670f8a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abj-0596000000-0e6b8bf37dceb7ae7549
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9068000000-986ce28d79a2582d55e8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.1750622
predicted
DarkChem Lite v0.1.0
[M-H]-185.45619
predicted
DeepCCS 1.0 (2019)
[M+H]+187.8142
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.38806
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060620
ChemSpider
102823
PDBe Ligand
SLO
Predicted Properties
PropertyValueSource
Water Solubility0.00155 mg/mLALOGPS
logP2.94ALOGPS
logP3.03Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)3.94Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area71.44 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity99.2 m3·mol-1Chemaxon
Polarizability38.04 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon