2,3,4,5-tetrachloro-6-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]carbamoyl]benzoic acid (CHEM044134)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:46:26 UTC
Update Date2016-11-09 01:23:04 UTC
Accession NumberCHEM044134
Identification
Common Name2,3,4,5-tetrachloro-6-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)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-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonyl)oxy]phenyl}-C-hydroxycarbonimidoyl)benzoateGenerator
2,3,4,5-Tetrachloro-6-({3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulphonyl)oxy]phenyl}-C-hydroxycarbonimidoyl)benzoateGenerator
2,3,4,5-Tetrachloro-6-({3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulphonyl)oxy]phenyl}-C-hydroxycarbonimidoyl)benzoic acidGenerator
Chemical FormulaC22H6Cl4F17NO6S
Average Molecular Mass877.120 g/mol
Monoisotopic Mass874.840 g/mol
CAS Registry NumberNot Available
IUPAC Name2,3,4,5-tetrachloro-6-({3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonyl)oxy]phenyl}-C-hydroxycarbonimidoyl)benzoic acid
Traditional Name2,3,4,5-tetrachloro-6-({3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonyl)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)C(F)(F)C(F)(F)F)=CC=C2)C(Cl)=C(Cl)C(Cl)=C1Cl
InChI IdentifierInChI=1S/C22H6Cl4F17NO6S/c23-9-7(8(14(46)47)10(24)12(26)11(9)25)13(45)44-5-2-1-3-6(4-5)50-51(48,49)22(42,43)20(37,38)18(33,34)16(29,30)15(27,28)17(31,32)19(35,36)21(39,40)41/h1-4H,(H,44,45)(H,46,47)
InChI KeyMHLSLBDGGOWEJB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as perfluorooctane sulfonic acid and derivatives. These are organic compounds containing an octyl chain attached to the sulfur of a sulfonic acid (or a derivative thereof), where all hydrogens of the octyl chain are replaced by fluorine atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl fluorides
Direct ParentPerfluorooctane sulfonic acid and derivatives
Alternative Parents
Substituents
  • Perfluorooctane sulfonic acid or derivatives
  • Benzanilide
  • Aromatic anilide
  • 4-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 2-halobenzoic acid
  • 3-halobenzoic acid
  • 4-halobenzoic acid
  • Halobenzoic acid
  • 2-halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • Benzamide
  • Benzoic acid
  • Benzoic acid or derivatives
  • Phenoxy compound
  • 1-carboxy-2-haloaromatic compound
  • Benzoyl
  • Chlorobenzene
  • Halobenzene
  • Benzenoid
  • Organosulfonic acid ester
  • Sulfonic acid ester
  • Aryl halide
  • Monocyclic benzene moiety
  • Aryl chloride
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Vinylogous halide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organofluoride
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organochloride
  • Organooxygen 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 Solubility0.0054 g/LALOGPS
logP6.22ALOGPS
logP11.36ChemAxon
logS-5.2ALOGPS
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 Count13ChemAxon
Refractivity138 m³·mol⁻¹ChemAxon
Polarizability55.55 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-0100330090-aa736e12d29e348121caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-0020900030-87bc92f250607519a4a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-0911020000-606e49c14b8d3afcc311Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000000090-c42086107f5275fb97c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01di-6010000090-1fe1d97d3e6588a8e576Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0096220000-8c021231f9b27d91a49bSpectrum
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 ID162831
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available