Sulfonic acids, C6-8-alkane, perfluoro, compds. with polyethylene-polypropylene glycol bis(2-aminopropyl) ether (CHEM011702)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:43:28 UTC
Update Date2016-11-09 01:14:26 UTC
Accession NumberCHEM011702
Identification
Common NameSulfonic acids, C6-8-alkane, perfluoro, compds. with polyethylene-polypropylene glycol bis(2-aminopropyl) ether
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1,2,2,3,3,4,4,4-Nonafluoro-N-[1-(2-{2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutanesulphonamido)propoxy]ethoxy}propoxy)propan-2-yl]butane-1-sulphonamideGenerator
Chemical FormulaC19H24F18N2O7S2
Average Molecular Mass798.500 g/mol
Monoisotopic Mass798.074 g/mol
CAS Registry Number306974-45-8
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluoro-N-[1-(2-{2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)propoxy]ethoxy}propoxy)propan-2-yl]butane-1-sulfonamide
Traditional Name1,1,2,2,3,3,4,4,4-nonafluoro-N-[1-(2-{2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)propoxy]ethoxy}propoxy)propan-2-yl]butane-1-sulfonamide
SMILESCC(COCCOC(C)COCC(C)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C19H24F18N2O7S2/c1-9(38-47(40,41)18(34,35)14(24,25)12(20,21)16(28,29)30)6-44-4-5-46-11(3)8-45-7-10(2)39-48(42,43)19(36,37)15(26,27)13(22,23)17(31,32)33/h9-11,38-39H,4-8H2,1-3H3
InChI KeyBDINZLWTVNXLEF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organosulfonamides. Organosulfonamides are compounds containing the sulfonamide functional group, an amide of sulfonic acid with the general structure R1S(=O)2N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonamides
Alternative Parents
Substituents
  • Organic sulfonic acid amide
  • Organosulfonic acid amide
  • Sulfonyl
  • Aminosulfonyl compound
  • Dialkyl ether
  • Ether
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl fluoride
  • Alkyl halide
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.049 g/LALOGPS
logP5.31ALOGPS
logP5.49ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.92ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.03 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity121.9 m³·mol⁻¹ChemAxon
Polarizability54.2 ųChemAxon
Number of Rings0ChemAxon
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, Positivesplash10-004i-0041131900-e7b88bfc3b27eae606e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-1192320200-9225fafb7c4a0c34207bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1933410100-13a6f9f58758e8f6e19eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1110221900-1dbbf151a33879bed11fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05rr-3068410900-4f53cb5709ce758d0e76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o0-2693200200-accdcba9142f937165fbSpectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available