Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:02:32 UTC
Update Date2021-09-26 23:01:17 UTC
HMDB IDHMDB0250069
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole
Description3-(4-methanesulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. Based on a literature review very few articles have been published on 3-(4-methanesulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(4-methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
3-(4-Methanesulphonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazoleGenerator
3-(4-Methylsulphonylphenyl)-4-phenyl-5-trifluoromethylisoxazoleGenerator
Chemical FormulaC17H12F3NO3S
Average Molecular Weight367.34
Monoisotopic Molecular Weight367.048998913
IUPAC Name3-(4-methanesulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole
Traditional Name3-(4-methanesulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C1=NOC(=C1C1=CC=CC=C1)C(F)(F)F
InChI Identifier
InChI=1S/C17H12F3NO3S/c1-25(22,23)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24-21-15)17(18,19)20/h2-10H,1H3
InChI KeyKKBWWVXRKULXHF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonyl compounds
Direct ParentBenzenesulfonyl compounds
Alternative Parents
Substituents
  • Benzenesulfonyl group
  • Azole
  • Isoxazole
  • Sulfone
  • Sulfonyl
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Alkyl fluoride
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.93ALOGPS
logP3.66ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)19.68ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.17 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity87.26 m³·mol⁻¹ChemAxon
Polarizability32.66 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+175.06330932474
DeepCCS[M-H]-172.70530932474
DeepCCS[M-2H]-206.50430932474
DeepCCS[M+Na]+181.61530932474
AllCCS[M+H]+181.532859911
AllCCS[M+H-H2O]+178.332859911
AllCCS[M+NH4]+184.532859911
AllCCS[M+Na]+185.332859911
AllCCS[M-H]-173.632859911
AllCCS[M+Na-2H]-172.632859911
AllCCS[M+HCOO]-171.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazoleCS(=O)(=O)C1=CC=C(C=C1)C1=NOC(=C1C1=CC=CC=C1)C(F)(F)F4108.0Standard polar33892256
3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazoleCS(=O)(=O)C1=CC=C(C=C1)C1=NOC(=C1C1=CC=CC=C1)C(F)(F)F2621.5Standard non polar33892256
3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazoleCS(=O)(=O)C1=CC=C(C=C1)C1=NOC(=C1C1=CC=CC=C1)C(F)(F)F2490.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gki-3489000000-bb5fe5ab96ac9f3729722021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole 10V, Positive-QTOFsplash10-014i-0009000000-0d36501af76a3de372e52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole 20V, Positive-QTOFsplash10-014i-0009000000-0d36501af76a3de372e52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole 40V, Positive-QTOFsplash10-0079-1900000000-e18cd3623d59c392a45f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole 10V, Negative-QTOFsplash10-014i-0009000000-6536314859b6070bf6b22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole 20V, Negative-QTOFsplash10-014i-0009000000-6536314859b6070bf6b22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole 40V, Negative-QTOFsplash10-01dr-8097000000-1e026f1c9c8d96a06b332021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8604448
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]