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2-Propenoic acid, 2-[ethyl[(tridecafluorohexyl)sulfonyl]amino]ethyl ester

PubChem CID
74692
Structure
2-Propenoic acid, 2-[ethyl[(tridecafluorohexyl)sulfonyl]amino]ethyl ester_small.png
2-Propenoic acid, 2-[ethyl[(tridecafluorohexyl)sulfonyl]amino]ethyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • 1893-52-3
  • 2-Propenoic acid, 2-[ethyl[(tridecafluorohexyl)sulfonyl]amino]ethyl ester
  • 2-(Ethyl((tridecafluorohexyl)sulphonyl)amino)ethyl acrylate
  • 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl prop-2-enoate
  • 6SDN1IX2S8
Molecular Weight
525.28 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Propenoic acid, 2-[ethyl[(tridecafluorohexyl)sulfonyl]amino]ethyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl prop-2-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C13H12F13NO4S/c1-3-7(28)31-6-5-27(4-2)32(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h3H,1,4-6H2,2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

QJRQXQMZXHXNPA-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCN(CCOC(=O)C=C)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H12F13NO4S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
C6F13SO2N(C2H5)CH2CH2OC(O)CH=CH2
S80 | PFASGLUEGE | Overview of PFAS Uses | DOI:10.5281/zenodo.5029173

2.3 Other Identifiers

2.3.1 CAS

1893-52-3

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 DSSTox Substance ID

2.3.5 Nikkaji Number

2.3.6 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
525.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
18
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
525.0279451 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
525.0279451 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
72.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
802
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)

3.2 Chemical Classes

3.2.1 PFAS

PFAS -> Other/unspecified
S9 | PFASTRIER | PFAS Suspect List of fluorinated substances from X. Trier and colleagues | DOI:10.5281/zenodo.2621988
S89 | PRORISKPFAS | List of PFAS Compiled from NORMAN SusDat | DOI:10.5281/zenodo.5769582
S14 | KEMIPFAS | PFAS Highly Fluorinated Substances List from KEMI | DOI:10.5281/zenodo.2621524
PFAS -> Perfluoroalkane sulfonyl fluoride (PASF)-based substances
S80 | PFASGLUEGE | Overview of PFAS Uses | DOI:10.5281/zenodo.5029173
PFAS -> OECD Category
S25 | OECDPFAS | List of PFAS from the OECD | DOI:10.5281/zenodo.2648775
PFAS -> Intentionally added food contact chemicals
S117 | PFASFCCDB | 140 PFAS from FCCdb | DOI:10.5281/zenodo.11065904

5 Chemical Vendors

6 Use and Manufacturing

6.1 Uses

6.1.1 Use Classification

PFAS (per- and polyfluoroalkyl substances) -> OECD Category
S25 | OECDPFAS | List of PFAS from the OECD | DOI:10.5281/zenodo.2648775

6.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
2-Propenoic acid, 2-[ethyl[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl]amino]ethyl ester: INACTIVE
EPA TSCA Regulatory Flag
S - indicates a substance that is identified in a final Significant New Use Rule.

7 Safety and Hazards

7.1 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 2-Propenoic acid, 2-[ethyl[(tridecafluorohexyl)sulfonyl]amino]ethyl ester

7.2 Other Safety Information

Chemical Assessment

IMAP assessments - Indirect precursors to perfluoroalkyl sulfonates: Environment tier II assessment

IMAP assessments - Indirect precusors of perfluoroalkane sulfonic acids (PFSA) (C5-C7): Human health tier II assessment

8 Literature

8.1 Consolidated References

8.2 Chemical Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

10 Classification

10.1 ChemIDplus

10.2 NORMAN Suspect List Exchange Classification

10.3 EPA DSSTox Classification

10.4 EPA TSCA and CDR Classification

10.5 PFAS and Fluorinated Organic Compounds in PubChem

10.6 EPA Substance Registry Services Tree

10.7 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    2-Propenoic acid, 2-[ethyl[(tridecafluorohexyl)sulfonyl]amino]ethyl ester
    https://services.industrialchemicals.gov.au/search-assessments/
    2-Propenoic acid, 2-[ethyl[(tridecafluorohexyl)sulfonyl]amino]ethyl ester
    https://services.industrialchemicals.gov.au/search-inventory/
  2. CAS Common Chemistry
    LICENSE
    The 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/
    2-[Ethyl[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl]amino]ethyl 2-propenoate
    https://commonchemistry.cas.org/detail?cas_rn=1893-52-3
  3. ChemIDplus
    2-(Ethyl((tridecafluorohexyl)sulphonyl)amino)ethyl acrylate
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0001893523
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA Chemicals under the TSCA
    2-Propenoic acid, 2-[ethyl[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl]amino]ethyl ester
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  5. EPA DSSTox
    2-(Ethyl((tridecafluorohexyl)sulphonyl)amino)ethyl acrylate
    https://comptox.epa.gov/dashboard/DTXSID6062048
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  6. European Chemicals Agency (ECHA)
    LICENSE
    Use 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-notice
    2-[ethyl[(tridecafluorohexyl)sulphonyl]amino]ethyl acrylate
    https://echa.europa.eu/substance-information/-/substanceinfo/100.015.984
  7. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    2-(ETHYL((TRIDECAFLUOROHEXYL)SULPHONYL)AMINO)ETHYL ACRYLATE
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6SDN1IX2S8
  8. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    2-Propenoic acid, 2-[ethyl[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl]amino]ethyl ester
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  9. Japan Chemical Substance Dictionary (Nikkaji)
  10. Wikidata
    2-Propenoic acid, 2-[ethyl[(tridecafluorohexyl)sulfonyl]amino]ethyl ester
    https://www.wikidata.org/wiki/Q81989812
  11. PubChem
  12. EPA Substance Registry Services
  13. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  14. PATENTSCOPE (WIPO)
CONTENTS