6,14-diethyl-1,1,1,2,2,18,18,19,19,19-decafluoro-8,12-dioxo-10-({[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl]oxy}carbonyl)-4,7,13,16-tetraoxanonadecane-9-sulfonic acid (CHEM045604)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:29:31 UTC
Update Date2016-11-09 01:23:22 UTC
Accession NumberCHEM045604
Identification
Common Name6,14-diethyl-1,1,1,2,2,18,18,19,19,19-decafluoro-8,12-dioxo-10-({[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl]oxy}carbonyl)-4,7,13,16-tetraoxanonadecane-9-sulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,5-Dioxo-1,5-bis({[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl]oxy})-3-({[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl]oxy}carbonyl)pentane-2-sulfonateGenerator
1,5-Dioxo-1,5-bis({[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl]oxy})-3-({[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl]oxy}carbonyl)pentane-2-sulphonateGenerator
1,5-Dioxo-1,5-bis({[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl]oxy})-3-({[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl]oxy}carbonyl)pentane-2-sulphonic acidGenerator
Chemical FormulaC27H35F15O12S
Average Molecular Mass868.600 g/mol
Monoisotopic Mass868.161 g/mol
CAS Registry NumberNot Available
IUPAC Name1,5-dioxo-3-[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl carboxy]-1,5-bis({[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl]oxy})pentane-2-sulfonic acid
Traditional Name1,5-dioxo-3-[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl carboxy]-1,5-bis({[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl]oxy})pentane-2-sulfonic acid
SMILESCCC(COCC(F)(F)C(F)(F)F)OC(=O)CC(C(C(=O)OC(CC)COCC(F)(F)C(F)(F)F)S(O)(=O)=O)C(=O)OC(CC)COCC(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C27H35F15O12S/c1-4-14(8-49-11-22(28,29)25(34,35)36)52-18(43)7-17(20(44)53-15(5-2)9-50-12-23(30,31)26(37,38)39)19(55(46,47)48)21(45)54-16(6-3)10-51-13-24(32,33)27(40,41)42/h14-17,19H,4-13H2,1-3H3,(H,46,47,48)
InChI KeyWWJLFXJBYQZNEB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Organic sulfonic acid or derivatives
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Carboxylic acid ester
  • Dialkyl ether
  • Ether
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxide
  • Alkyl fluoride
  • Organic oxygen compound
  • Carbonyl group
  • Alkyl halide
  • Organosulfur compound
  • 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 Solubility0.033 g/LALOGPS
logP3.44ALOGPS
logP6.65ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-1.2ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area160.96 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity148.98 m³·mol⁻¹ChemAxon
Polarizability66.09 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, Positivesplash10-014j-0861008190-f64cc2e0fe1228c90648Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aos-2294213110-cade918edfec6690c127Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0902000100-f781c7cbd89530509944Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-2130149620-f20f32c1cd1b72740e01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0301-3262609230-cadbe15a30680d2c85f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fs-2552903010-c6e13716b4b702b37774Spectrum
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