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Showing Compound Sulfentrazone (FDB013418)

Record Information
Version1.0
Creation date2010-04-08 22:10:42 UTC
Update date2015-07-20 22:59:01 UTC
Primary IDFDB013418
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSulfentrazone
DescriptionSulfentrazone, also known as F6285 or authority, belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. Based on a literature review a significant number of articles have been published on Sulfentrazone.
CAS Number122836-35-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0099 g/LALOGPS
logP3.03ALOGPS
logP2.05ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)7.32ChemAxon
pKa (Strongest Basic)-9.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.08 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.04 m³·mol⁻¹ChemAxon
Polarizability32.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H10Cl2F2N4O3S
IUPAC nameN-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide
InChI IdentifierInChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
InChI KeyOORLZFUTLGXMEF-UHFFFAOYSA-N
Isomeric SMILESCC1=NN(C(=O)N1C(F)F)C1=C(Cl)C=C(Cl)C(NS(C)(=O)=O)=C1
Average Molecular Weight387.19
Monoisotopic Molecular Weight385.98187272
Classification
Description Belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTriazoles
Direct ParentPhenyl-1,2,4-triazoles
Alternative Parents
Substituents
  • Phenyl-1,2,4-triazole
  • Sulfanilide
  • 1,3-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Organic sulfonic acid amide
  • Organosulfonic acid amide
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Aminosulfonyl compound
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Azacycle
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alkyl fluoride
  • Alkyl halide
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Environmental role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSulfentrazone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ufu-4192000000-f059ef33d7c30a209f19Spectrum
Predicted GC-MSSulfentrazone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSulfentrazone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-001i-0009000000-8d7568182cef593a8bb12017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-053r-0009000000-cd98c9d2ee300646e5002017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0a4i-0239000000-d20b937954f74e3f74072017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0002-1950000000-a411134ee1352c2a50972017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0002-1910000000-a1624ef5aeacc3fe33242017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0f92-3900000000-03514172b0ed695cef582017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0ir0-9500000000-569f8543449a50b1fe9a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-03k9-9100000000-3ade0badd8da34535e722017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0229-9000000000-5b631d384d3b3afb64302017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-000i-0009000000-6c47a58ba6b380300df22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-0029000000-0117ed46b02f5d3e03ea2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-05i0-0792000000-4ec2faab3eaa121f3dce2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-08ms-0930000000-815f2ffdb90a41479aa22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0bu9-0900000000-be06dfb81f0a3c22f0c92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4r-1900000000-eb07ce65f9f46eaaaa8f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0bvi-4900000000-1a97063d0a2641b43c5f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-004i-9400000000-d2d5e4a16ad97cf04c142017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-004i-9100000000-55e44cf6d8101211706a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0a4i-0239000000-ecb6ce87deef410192f32021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0109000000-d5c31237a023e6f3fbab2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3596000000-9c291916764a89007efa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9700000000-a707b32ad868a7a9df332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-5009000000-a85338bf048b7cd6e52e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-07f3-9217000000-34ca7311a8672a531ac52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-9200000000-b3954fec619733f71fc82016-08-03View Spectrum
NMRNot Available
ChemSpider ID77887
ChEMBL IDCHEMBL1884669
KEGG Compound IDC11125
Pubchem Compound ID86369
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34852
CRC / DFC (Dictionary of Food Compounds) IDHYM56-L:HYM56-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference