Tritosulfuron (CHEM042568)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 09:58:31 UTC
Update Date2026-03-26 18:29:45 UTC
Accession NumberCHEM042568
Identification
Common NameTritosulfuron
ClassSmall Molecule
DescriptionA sulfonamide that is benzenesulfonamide substituted by a trifluoromethyl group at position 2 and a carbamoyl group at the nitrogen atom.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-[4-Methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)benzenesulfonyl]ureaChEBI
1-[4-Methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)benzenesulphonyl]ureaGenerator
TritosulphuronGenerator
Chemical FormulaC13H9F6N5O4S
Average Molecular Mass445.300 g/mol
Monoisotopic Mass445.028 g/mol
CAS Registry Number142469-14-5
IUPAC NameN-[6-methoxy-4-(trifluoromethyl)-1,2-dihydro-1,3,5-triazin-2-ylidene]-N'-[2-(trifluoromethyl)benzenesulfonyl]carbamimidic acid
Traditional NameN-[4-methoxy-6-(trifluoromethyl)-3H-1,3,5-triazin-2-ylidene]-N'-[2-(trifluoromethyl)benzenesulfonyl]carbamimidic acid
SMILESCOC1=NC(=NC(N1)=NC(O)=NS(=O)(=O)C1=CC=CC=C1C(F)(F)F)C(F)(F)F
InChI IdentifierInChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
InChI KeyKVEQCVKVIFQSGC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as s-triazinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a s-triazine ring which is substituted with a urea at the ring 2-position.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassSulfonylureas
Direct ParentS-triazinyl-2-sulfonylureas
Alternative Parents
Substituents
  • S-triazinyl-2-sulfonylurea
  • Benzenesulfonamide
  • Trifluoromethylbenzene
  • Benzenesulfonyl group
  • 2-methoxy-1,3,5-triazine
  • Alkoxy-s-triazine
  • Alkyl aryl ether
  • Amino-1,3,5-triazine
  • 1,3,5-triazine
  • Benzenoid
  • Triazine
  • Monocyclic benzene moiety
  • Organosulfonic acid or derivatives
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Aminosulfonyl compound
  • Sulfonyl
  • Carbonic acid derivative
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl fluoride
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Alkyl halide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility0.012 g/LALOGPS
logP3.48ALOGPS
logP2.84ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)1.92ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area125.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity84.3 m³·mol⁻¹ChemAxon
Polarizability33.15 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006t-0690400000-e7f7d8d8fb66a216b450Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1930000000-7bc3a6bef88d1bf8e134Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-2900000000-63fc7abebf3b6afa6a26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0611900000-0bce220b2fce17722c2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-3791100000-e6bcacc55bc2ac27db09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-caf50c2160ebe191329aSpectrum
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 IDNot Available
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 IDNot Available
ChEBI ID83500
PubChem Compound ID11657899
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17311398