Chromium(3+) chloride hydroxide {ethyl[(heptadecafluorooctyl)sulfonyl]amino}acetate - 2-methyl-1-propanol hydrate (2:4:1:1:2:2) (CHEM014420)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:29:35 UTC
Update Date2016-11-09 01:14:59 UTC
Accession NumberCHEM014420
Identification
Common NameChromium(3+) chloride hydroxide {ethyl[(heptadecafluorooctyl)sulfonyl]amino}acetate - 2-methyl-1-propanol hydrate (2:4:1:1:2:2)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
-chromium(5+) ion -chromium(4+) ion 2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetic acid hydric acid bis(propan-2-olic acid) tetrachloride dihydroxideGenerator
-chromium(5+) ion -chromium(4+) ion 2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulphonamido)acetate hydrate bis(propan-2-olate) tetrachloride dihydroxideGenerator
-chromium(5+) ion -chromium(4+) ion 2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulphonamido)acetic acid hydric acid bis(propan-2-olic acid) tetrachloride dihydroxideGenerator
Λ⁵-chromium(5+) ion λ⁴-chromium(4+) ion 2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetic acid hydric acid bis(propan-2-olic acid) tetrachloride dihydroxideGenerator
Λ⁵-chromium(5+) ion λ⁴-chromium(4+) ion 2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulphonamido)acetate hydrate bis(propan-2-olate) tetrachloride dihydroxideGenerator
Λ⁵-chromium(5+) ion λ⁴-chromium(4+) ion 2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulphonamido)acetic acid hydric acid bis(propan-2-olic acid) tetrachloride dihydroxideGenerator
Chemical FormulaC18H25Cl4Cr2F17NO9S
Average Molecular Mass1000.220 g/mol
Monoisotopic Mass997.854 g/mol
CAS Registry Number68891-96-3
IUPAC Namelambda5-chromium(5+) ion lambda4-chromium(4+) ion 2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetate hydrate bis(propan-2-olate) tetrachloride dihydroxide
Traditional Namelambda5-chromium(5+) ion lambda4-chromium(4+) ion (N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetate hydrate bis(propan-2-olate) tetrachloride dihydroxide
SMILESO.[OH-].[OH-].[Cl-].[Cl-].[Cl-].[Cl-].[Cr+4].[Cr+5].CC(C)[O-].CC(C)[O-].CCN(CC([O-])=O)S(=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
InChI IdentifierInChI=1S/C12H8F17NO4S.2C3H7O.4ClH.2Cr.3H2O/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27;2*1-3(2)4;;;;;;;;;/h2-3H2,1H3,(H,31,32);2*3H,1-2H3;4*1H;;;3*1H2/q;2*-1;;;;;+4;+5;;;/p-7
InChI KeyWJSRRQJBOYFMNP-UHFFFAOYSA-G
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
  • Alpha-amino acid or derivatives
  • Organosulfonic acid amide
  • Organic sulfonic acid amide
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Carboxylic acid salt
  • Organic metal halide
  • Organic transition metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic chloride salt
  • Organic salt
  • Alkoxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organic hydroxide
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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 Solubility0.01 g/LALOGPS
logP6.43ALOGPS
logP5.14ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)1.21ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area77.51 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity83.98 m³·mol⁻¹ChemAxon
Polarizability30.97 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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