Lansoprazole sulfone (CHEM022035)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:18:18 UTC
Update Date2026-05-14 20:02:20 UTC
Accession NumberCHEM022035
Identification
Common NameLansoprazole sulfone
ClassSmall Molecule
DescriptionLansoprazole sulfone is only found in individuals that have used or taken Lansoprazole. Lansoprazole sulfone is a metabolite of Lansoprazole. Lansoprazole sulfone belongs to the family of Sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant Type
  • PFAS
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Lansoprazole sulphoneGenerator
2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulphonyl}-1H-1,3-benzodiazoleHMDB
Lansoprazole sulfoneMeSH
Chemical FormulaC16H14F3N3O3S
Average Molecular Mass385.361 g/mol
Monoisotopic Mass385.071 g/mol
CAS Registry Number131926-99-3
IUPAC Name2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole
Traditional Name2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole
SMILESCC1=C(OCC(F)(F)F)C=CN=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1
InChI IdentifierInChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
InChI KeyTVMJMCGRSSSSDJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassSulfinylbenzimidazoles
Direct ParentSulfinylbenzimidazoles
Alternative Parents
Substituents
  • Sulfinylbenzimidazole
  • Alkyl aryl ether
  • Methylpyridine
  • Pyridine
  • Benzenoid
  • Azole
  • Imidazole
  • Sulfone
  • Sulfonyl
  • Heteroaromatic compound
  • Ether
  • Azacycle
  • Alkyl halide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl fluoride
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.35ALOGPS
logP3.14ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)6.32ChemAxon
pKa (Strongest Basic)3.87ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area84.94 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity87.08 m³·mol⁻¹ChemAxon
Polarizability33.87 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-6961000000-6f26fcbc8a983e769ed6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0098000000-4826cc3ee4298941b0afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0390000000-61137cc8b9b3bc5f16d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5910000000-16ad7cc4ae8f41221ee8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0918000000-6b868506d317335637d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1920000000-88bca5ffbb0681578ebbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03e9-9600000000-4ed8dfb3f317d90eef61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-aa73f76e04f9ed695b8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uy0-0296000000-33c73a82746dd576f027Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nr-1910000000-32dbbf8fb87b83567e7aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-1f32d1ba8dc12d68beb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kur-0649000000-e362c263da587f22011dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1960000000-64a441378927b7e3e42cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0014009
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8560827
ChEBI IDNot Available
PubChem Compound ID10385385
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available