2-Propenoic acid, 2-[ethyl[(pentadecafluoroheptyl)sulfonyl]amino]ethyl ester
PubChem CID
100948
Structure
Molecular Formula
- C14H12F15NO4S
- C7F15SO2N(C2H5)CH2CH2OC(O)CH=CH2
Synonyms
- 59071-10-2
- 3DL7JYXRBO
- 2-((Ethyl(pentadecafluoroheptyl)sulfonyl)amino)ethyl acrylate
- 2-Propenoic acid, 2-[ethyl[(pentadecafluoroheptyl)sulfonyl]amino]ethyl ester
- 2-[ETHYL[(PENTADECAFLUOROHEPTYL)SULPHONYL]AMINO]ETHYL ACRYLATE
Molecular Weight
575.29 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-18
Chemical Structure Depiction
2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]ethyl prop-2-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C14H12F15NO4S/c1-3-7(31)34-6-5-30(4-2)35(32,33)14(28,29)12(23,24)10(19,20)8(15,16)9(17,18)11(21,22)13(25,26)27/h3H,1,4-6H2,2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
IIEYFHNUKYSWAV-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCN(CCOC(=O)C=C)S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H12F15NO4S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
C7F15SO2N(C2H5)CH2CH2OC(O)CH=CH2
S80 | PFASGLUEGE | Overview of PFAS Uses | DOI:10.5281/zenodo.5029173
59071-10-2
- 59071-10-2
- 3DL7JYXRBO
- 2-((Ethyl(pentadecafluoroheptyl)sulfonyl)amino)ethyl acrylate
- 2-Propenoic acid, 2-[ethyl[(pentadecafluoroheptyl)sulfonyl]amino]ethyl ester
- 2-[ETHYL[(PENTADECAFLUOROHEPTYL)SULPHONYL]AMINO]ETHYL ACRYLATE
- 2-Propenoic acid, 2-(ethyl((1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)sulfonyl)amino)ethyl ester
- 2-(Ethyl((pentadecafluoroheptyl)sulphonyl)amino)ethyl acrylate
- 2-Propenoic acid, 2-(ethyl((pentadecafluoroheptyl)sulfonyl)amino)ethyl ester
- EINECS 261-590-5
- UNII-3DL7JYXRBO
- SCHEMBL7920243
- DTXSID3069306
- 2-Propenoic acid, 2-(ethyl(pentadecafluoroheptyl)sulfonyl)amino)ethyl ester
- DB-251161
- NS00011117
- 2-((N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)sulfonamido)ethyl acrylate
- 2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7- pentadecafluoroheptanesulfonamido)ethyl prop-2- enoate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
575.29 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.6
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
20
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
575.0247515 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
575.0247515 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
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
892
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 -> Perfluoroalkane sulfonyl fluoride (PASF)-based substances
S80 | PFASGLUEGE | Overview of PFAS Uses | DOI:10.5281/zenodo.5029173
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 -> 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
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.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
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
2-Propenoic acid, 2-[ethyl[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)sulfonyl]amino]ethyl ester: ACTIVE
EPA TSCA Regulatory Flag
S - indicates a substance that is identified in a final Significant New Use Rule.
The Australian Inventory of Industrial Chemicals
Chemical: 2-Propenoic acid, 2-[ethyl[(pentadecafluoroheptyl)sulfonyl]amino]ethyl ester
Chemical Assessment
IMAP assessments - Indirect precusors of perfluoroalkane sulfonic acids (PFSA) (C5-C7): Human health tier II assessment
IMAP assessments - Indirect precursors to perfluoroalkyl sulfonates: Environment tier II assessment
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=IIEYFHNUKYSWAV-UHFFFAOYSA-N
- Australian Industrial Chemicals Introduction Scheme (AICIS)2-Propenoic acid, 2-[ethyl[(pentadecafluoroheptyl)sulfonyl]amino]ethyl esterhttps://services.industrialchemicals.gov.au/search-assessments/2-Propenoic acid, 2-[ethyl[(pentadecafluoroheptyl)sulfonyl]amino]ethyl esterhttps://services.industrialchemicals.gov.au/search-inventory/
- 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/4.0/2-[Ethyl[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)sulfonyl]amino]ethyl 2-propenoatehttps://commonchemistry.cas.org/detail?cas_rn=59071-10-2
- ChemIDplus2-((Ethyl(pentadecafluoroheptyl)sulfonyl)amino)ethyl acrylatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0059071102ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCA2-Propenoic acid, 2-[ethyl[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)sulfonyl]amino]ethyl esterhttps://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSTox2-((Ethyl(pentadecafluoroheptyl)sulfonyl)amino)ethyl acrylatehttps://comptox.epa.gov/dashboard/DTXSID3069306CompTox 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-notice2-[ethyl[(pentadecafluoroheptyl)sulphonyl]amino]ethyl acrylatehttps://echa.europa.eu/substance-information/-/substanceinfo/100.055.972
- FDA Global Substance Registration System (GSRS)LICENSEUnless 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#linking2-((ETHYL(PENTADECAFLUOROHEPTYL)SULFONYL)AMINO)ETHYL ACRYLATEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/3DL7JYXRBO
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/2-Propenoic acid, 2-[ethyl[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)sulfonyl]amino]ethyl esterNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Japan Chemical Substance Dictionary (Nikkaji)
- Wikidata2-Propenoic acid, 2-[ethyl[(pentadecafluoroheptyl)sulfonyl]amino]ethyl esterhttps://www.wikidata.org/wiki/Q81996154
- 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 391104175https://pubchem.ncbi.nlm.nih.gov/substance/391104175
CONTENTS