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Record Information
Version4.0
StatusDetected and Quantified
Creation Date2014-09-22 19:36:04 UTC
Update Date2019-07-23 07:17:06 UTC
HMDB IDHMDB0061742
Secondary Accession Numbers
  • HMDB61742
Metabolite Identification
Common Name2-(N-Methyl-perfluorooctane sulfanamido) acetic acid
Description2-(N-Methyl-perfluorooctane sulfanamido) acetic acid, also known as 2355-31-9, 2-(N-methyl-perfluorooctane sulfonamido) acetate or N-MeFOSAA, is classified as a perfluorooctane sulfonic acid or a perfluorooctane sulfonic acid derivative. Perfluorooctane sulfonic acids 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. 2355-31-9 is considered to be practically insoluble (in water) and acidic. (ChemoSummarizer)
Structure
Data?1563866226
Synonyms
ValueSource
2-(N-Methyl-perfluorooctane sulfonamido) acetic acidChEBI
2-(N-Methyl-perfluorooctane sulfonamido) acetateGenerator
2-(N-Methyl-perfluorooctane sulphonamido) acetateGenerator
2-(N-Methyl-perfluorooctane sulphonamido) acetic acidGenerator
2-(N-Methyl-perfluorooctane sulfanamido) acetateGenerator
2-(N-Methyl-perfluorooctane sulphanamido) acetateGenerator
2-(N-Methyl-perfluorooctane sulphanamido) acetic acidGenerator
N-Methylperfluorooctane sulfonamidoacetateHMDB
N-Methylperfluorooctane sulphonamidoacetateHMDB
N-Methylperfluorooctane sulphonamidoacetic acidHMDB
N-MeFOSAAHMDB
2-(N-Methylperfluorooctanesulfonamido)acetic acidHMDB
Chemical FormulaC11H6F17NO4S
Average Molecular Weight571.207
Monoisotopic Molecular Weight570.97460786
IUPAC Name2-(N-methylheptadecafluorooctanesulfonamido)acetic acid
Traditional Name(N-methylheptadecafluorooctanesulfonamido)acetic acid
CAS Registry NumberNot Available
SMILES
CN(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 Identifier
InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31)
InChI KeyQNDHIRFIMVNHBN-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
  • Perfluoroalkane sulfonamidoacetal
  • Alpha-amino acid or derivatives
  • Organic sulfonic acid amide
  • Organosulfonic acid amide
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.93ALOGPS
logP4.78ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)1.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.68 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity68.39 m³·mol⁻¹ChemAxon
Polarizability30.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-5559640000-17f3a404d84d9b2156c0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-014i-8469603000-9f0a46e982e089e096a1Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0159-0000910000-7c2bf8d6933675b648cbSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-014i-0590000000-436bd28ad11273df451fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-6fe12c013aefb63b16d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2000190000-481d218e4ce9ff60be5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9000010000-5bab97281ce1fd0fe20eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000090000-67a9ed9fcbaf4fd9b027Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-0000890000-8601c3ae4b13c9d62eb7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-2006920000-884363924acfb867d5d4Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.000333 (0.000298-0.000350) uMAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22286931
PDB IDNot Available
ChEBI ID83506
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available