Glycine, N-ethyl-N-[(undecafluoropentyl)sulfonyl]-
PubChem CID
105443
Structure
Molecular Formula
- C5F11SO2N(C2H5)CH2COOH
- C9H8F11NO4S
Synonyms
- 68957-31-3
- Glycine, N-ethyl-N-[(undecafluoropentyl)sulfonyl]-
- N-Ethyl-N-((undecafluoropentyl)sulphonyl)glycine
- N-ethyl-N-[(undecafluoropentyl)sulphonyl]glycine
- Glycine, N-ethyl-N-((undecafluoropentyl)sulfonyl)-
Molecular Weight
435.21 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2024-12-07
Chemical Structure Depiction
2-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C9H8F11NO4S/c1-2-21(3-4(22)23)26(24,25)9(19,20)7(14,15)5(10,11)6(12,13)8(16,17)18/h2-3H2,1H3,(H,22,23)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
MJELJHFNXRAPHF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C5F11SO2N(C2H5)CH2COOH
S80 | PFASGLUEGE | Overview of PFAS Uses | DOI:10.5281/zenodo.5029173
C9H8F11NO4S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 68957-31-3
- Glycine, N-ethyl-N-[(undecafluoropentyl)sulfonyl]-
- N-Ethyl-N-((undecafluoropentyl)sulphonyl)glycine
- N-ethyl-N-[(undecafluoropentyl)sulphonyl]glycine
- Glycine, N-ethyl-N-((undecafluoropentyl)sulfonyl)-
- EINECS 273-330-8
- EtFPeSAA
- N-Ethyl-N-((undecafluoropentyl)sulfonyl)glycine
- SCHEMBL7956673
- DTXSID5071888
- Glycine, N-ethyl-N-((1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulfonyl)-
- NS00011121
- N-ethyl perfluoropentane sulfonamido acetic acid, n=5
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
435.21 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
434.99983869 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
434.99983869 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
83.1Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
637
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
PFAS -> Other/unspecified
S9 | PFASTRIER | PFAS Suspect List of fluorinated substances from X. Trier and colleagues | DOI:10.5281/zenodo.2621988
S14 | KEMIPFAS | PFAS Highly Fluorinated Substances List from KEMI | DOI:10.5281/zenodo.2621524
S89 | PRORISKPFAS | List of PFAS Compiled from NORMAN SusDat | DOI:10.5281/zenodo.5769582
PFAS -> Perfluoroalkane sulfonyl fluoride (PASF)-based substances
S80 | PFASGLUEGE | Overview of PFAS Uses | DOI:10.5281/zenodo.5029173
PFAS (N-ethyl perfluoropentane sulfonamido acetic acid, n=5)
S46 | PFASNTREV19 | List of PFAS reported in Non-Target HRMS Studies from Liu et al 2019 | DOI:10.5281/zenodo.2656744
PFAS -> OECD Category
S25 | OECDPFAS | List of PFAS from the OECD | DOI:10.5281/zenodo.2648775
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PFAS (N-ethyl perfluoropentane sulfonamido acetic acid, n=5)
S46 | PFASNTREV19 | List of PFAS reported in Non-Target HRMS Studies from Liu et al 2019 | DOI:10.5281/zenodo.2656744
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
S25 | OECDPFAS | List of PFAS from the OECD | DOI:10.5281/zenodo.2648775
EPA TSCA Commercial Activity Status
Glycine, N-ethyl-N-[(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulfonyl]-: INACTIVE
EPA TSCA Regulatory Flag
S - indicates a substance that is identified in a final Significant New Use Rule.
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=MJELJHFNXRAPHF-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/N-Ethyl-N-[(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulfonyl]glycinehttps://commonchemistry.cas.org/detail?cas_rn=68957-31-3
- ChemIDplusGlycine, N-ethyl-N-((1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulfonyl)-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0068957313ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCAGlycine, N-ethyl-N-[(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulfonyl]-https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSToxN-Ethyl-N-((undecafluoropentyl)sulphonyl)glycinehttps://comptox.epa.gov/dashboard/DTXSID5071888CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-noticeN-ethyl-N-[(undecafluoropentyl)sulphonyl]glycinehttps://echa.europa.eu/substance-information/-/substanceinfo/100.066.644
- Japan Chemical Substance Dictionary (Nikkaji)
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/Glycine, N-ethyl-N-[(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulfonyl]-NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- WikidataGlycine, N-ethyl-N-[(undecafluoropentyl)sulfonyl]-https://www.wikidata.org/wiki/Q81999718
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389445794https://pubchem.ncbi.nlm.nih.gov/substance/389445794
CONTENTS