2,3,4,5-tetrachloro-6-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)phenyl]carbamoyl]benzoic acid (CHEM044140)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:47:36 UTC
Update Date2016-11-09 01:23:04 UTC
Accession NumberCHEM044140
Identification
Common Name2,3,4,5-tetrachloro-6-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)phenyl]carbamoyl]benzoic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,3,4,5-Tetrachloro-6-({3-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulfonyl)oxy]phenyl}-C-hydroxycarbonimidoyl)benzoateGenerator
2,3,4,5-Tetrachloro-6-({3-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulphonyl)oxy]phenyl}-C-hydroxycarbonimidoyl)benzoateGenerator
2,3,4,5-Tetrachloro-6-({3-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulphonyl)oxy]phenyl}-C-hydroxycarbonimidoyl)benzoic acidGenerator
Chemical FormulaC20H6Cl4F13NO6S
Average Molecular Mass777.110 g/mol
Monoisotopic Mass774.846 g/mol
CAS Registry NumberNot Available
IUPAC Name2,3,4,5-tetrachloro-6-({3-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulfonyl)oxy]phenyl}-C-hydroxycarbonimidoyl)benzoic acid
Traditional Name2,3,4,5-tetrachloro-6-({3-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulfonyl)oxy]phenyl}-C-hydroxycarbonimidoyl)benzoic acid
SMILESOC(=O)C1=C(C(O)=NC2=CC(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC=C2)C(Cl)=C(Cl)C(Cl)=C1Cl
InChI IdentifierInChI=1S/C20H6Cl4F13NO6S/c21-9-7(8(14(40)41)10(22)12(24)11(9)23)13(39)38-5-2-1-3-6(4-5)44-45(42,43)20(36,37)18(31,32)16(27,28)15(25,26)17(29,30)19(33,34)35/h1-4H,(H,38,39)(H,40,41)
InChI KeyVUHHRZPEJYXHPO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Perfluoroalkyl sulfonic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • 4-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 2-halobenzoic acid
  • 3-halobenzoic acid
  • 4-halobenzoic acid
  • Halobenzoic acid
  • Benzoic acid
  • Benzoic acid or derivatives
  • Benzamide
  • 1-carboxy-2-haloaromatic compound
  • Benzoyl
  • Phenoxy compound
  • Halobenzene
  • Chlorobenzene
  • Sulfonic acid ester
  • Organosulfonic acid ester
  • Aryl chloride
  • Aryl halide
  • Vinylogous halide
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Alkyl halide
  • Organohalogen compound
  • Organochloride
  • Organofluoride
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.0032 g/LALOGPS
logP6.24ALOGPS
logP9.96ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)1.52ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area113.26 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity128.67 m³·mol⁻¹ChemAxon
Polarizability50.96 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0101130900-68dba03b3d3130f383b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-0029000300-7cc21d01e555acb5efedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-0900020000-aec1768417e7f8a3329fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000000900-67812ba4a10bec5b5604Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01di-6010000900-377edb27de5c6781b3c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0291100000-5547726f09c4e066ccbfSpectrum
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 ID111622
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available