Flupyrsulfuron-methyl (CHEM043852)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:21:52 UTC
Update Date2016-11-09 01:23:00 UTC
Accession NumberCHEM043852
Identification
Common NameFlupyrsulfuron-methyl
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Flupyrsulphuron-methylGenerator
Methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acidGenerator
Methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulphonyl)-6-(trifluoromethyl)pyridine-3-carboxylateGenerator
Methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulphonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acidGenerator
Chemical FormulaC15H14F3N5O7S
Average Molecular Mass465.360 g/mol
Monoisotopic Mass465.057 g/mol
CAS Registry Number144740-53-4
IUPAC Namemethyl 2-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-6-(trifluoromethyl)pyridine-3-carboxylate
Traditional Namemethyl 2-{[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]aminosulfonyl}-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N=C(C=C1)C(F)(F)F)S(=O)(=O)NC(O)=NC1=NC(OC)=CC(OC)=N1
InChI IdentifierInChI=1S/C15H14F3N5O7S/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18/h4-6H,1-3H3,(H2,20,21,22,23,25)
InChI KeyDTVOKYWXACGVGO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassSulfonylureas
Direct ParentPyrimidinyl-2-sulfonylureas
Alternative Parents
Substituents
  • Pyrimidinyl-2-sulfonylurea
  • Pyridine-2-sulfonamide
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Alkyl aryl ether
  • Pyridine
  • Pyrimidine
  • Heteroaromatic compound
  • Methyl ester
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Carboxylic acid ester
  • Carbonic acid derivative
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxide
  • Alkyl halide
  • Alkyl fluoride
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.026 g/LALOGPS
logP2.38ALOGPS
logP3.38ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)0.76ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area162.19 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity99.62 m³·mol⁻¹ChemAxon
Polarizability38.71 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, Positivesplash10-0gc9-0490600000-4acdce583dd0f533cc0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0960000000-a5c8323ad77b0ad91854Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0910000000-987ca3055768ab8eefe9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ik9-0742900000-f4b31100303dbe052b5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08gi-6692100000-521e32ae35df9aed44bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-9660000000-6bc37085dd9cdc291605Spectrum
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 IDNot Available
PubChem Compound ID170354
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available