Tolylfluanid (CHEM008065)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:37:03 UTC
Update Date2016-11-09 01:13:43 UTC
Accession NumberCHEM008065
Identification
Common NameTolylfluanid
ClassSmall Molecule
DescriptionA member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union.
Contaminant Sources
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,1-Dichloro-N-((dimethylamino)sulfonyl)-1-fluoro-N-(4-methylphenyl)methanesulfenamideChEBI
Dichloro-N-((dimethylamino)sulphonyl)fluoro-N-(p-tolyl)methanesulphenamideChEBI
Euparen multiChEBI
TolylfluanideChEBI
1,1-Dichloro-N-((dimethylamino)sulphonyl)-1-fluoro-N-(4-methylphenyl)methanesulphenamideGenerator
Dichloro-N-((dimethylamino)sulfonyl)fluoro-N-(p-tolyl)methanesulfenamideGenerator
Euparen mMeSH
TolyfluanidMeSH
N-Dichlorofluoromethylthio-n',n'-dimethyl-N-p-tolylsulfamideMeSH
N-[dichloro(fluoro)Methyl]sulphanyl-N-(dimethylsulphamoyl)-4-methylanilineGenerator
TolylfluanidMeSH
Chemical FormulaC10H13Cl2FN2O2S2
Average Molecular Mass347.240 g/mol
Monoisotopic Mass345.978 g/mol
CAS Registry Number731-27-1
IUPAC Name({[dichloro(fluoro)methyl]sulfanyl}(4-methylphenyl)sulfamoyl)dimethylamine
Traditional Nametolyfluanide
SMILESCN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=C(C)C=C1
InChI IdentifierInChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3
InChI KeyHYVWIQDYBVKITD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassSulfanilides
Direct ParentSulfanilides
Alternative Parents
Substituents
  • Sulfanilide
  • Toluene
  • Organic sulfuric acid or derivatives
  • Trihalomethane
  • Sulfenyl compound
  • Organopnictogen compound
  • Halomethane
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Organofluoride
  • Organochloride
  • Alkyl chloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.026 g/LALOGPS
logP3.9ALOGPS
logP3.73ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.62 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity78.79 m³·mol⁻¹ChemAxon
Polarizability31.36 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-c00ed1412128e623d0aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gw1-2469000000-7f30f2f1840322d1e65dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9120000000-645fbe2501fd52338268Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0309000000-a77f1626e373bf27018dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f7o-0609000000-1767ab8ba185af7b77aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0il3-9824000000-06be8f966b7fe6f9c871Spectrum
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 LinkTolylfluanid
Chemspider IDNot Available
ChEBI ID75182
PubChem Compound ID12898
Kegg Compound IDC18899
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15941588
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=17390776
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=1854993
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19927138
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20803363
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=20824571
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=20930027
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21112833
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=21154844
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=21229388
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=21637552
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=22022782
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=22213400
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=22387882
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=22562348
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=22743627
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=22853990
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=23058941
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=23340252
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=23846394