1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, sodium salt (1:1)
PubChem CID
23695318
Structure
Molecular Formula
Synonyms
- Sodium caprylyl PG-sulfonate
- 51946-14-6
- 1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, monosodium salt
- UNII-AP6892L90I
- AP6892L90I
Molecular Weight
290.35 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Component Compounds
Dates
- Create:2008-02-05
- Modify:2025-01-04
Chemical Structure Depiction
3D Conformer of Parent
sodium;2-hydroxy-3-octoxypropane-1-sulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C11H24O5S.Na/c1-2-3-4-5-6-7-8-16-9-11(12)10-17(13,14)15;/h11-12H,2-10H2,1H3,(H,13,14,15);/q;+1/p-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
UXJCQISMJSCAOK-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCOCC(CS(=O)(=O)[O-])O.[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H23NaO5S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
51946-14-6
- Sodium caprylyl PG-sulfonate
- 51946-14-6
- 1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, monosodium salt
- UNII-AP6892L90I
- AP6892L90I
- 1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, sodium salt (1:1)
- AGS-898
- DTXSID20885977
- SODIUM 2-HYDROXY-3-OCTYLOXYPROPYLSULFONATE
- SODIUM 2-HYDROXY-3-OCTYLOXY-1-PROPANESULFONATE
- 1-PROPANESULFONIC ACID, 2-HYDROXY-3-(OCTYLOXY)-, SODIUM SALT
- 2-Hydroxy-3-(octyloxy)-1-propanesulfonic acid sodium salt
- SCHEMBL4428413
- UXJCQISMJSCAOK-UHFFFAOYSA-M
- DTXCID701025329
- DB-314088
- SODIUM CAPRYLYL PG-SULFONATE [INCI]
- NS00120655
- Q27274046
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
290.35 g/mol
Reference
Computed by PubChem 2.2 (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
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
290.11638929 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
290.11638929 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
95 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
263
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
1
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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)
Same Count
EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125
EPA TSCA Commercial Activity Status
1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, sodium salt (1:1): INACTIVE
- ChemIDplusSodium caprylyl PG-sulfonatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0051946146ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCA1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, sodium salt (1:1)https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSTox1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, sodium salt (1:1)https://comptox.epa.gov/dashboard/DTXSID20885977CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- 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#linkingSODIUM CAPRYLYL PG-SULFONATEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/AP6892L90I
- EPA Chemical and Products Database (CPDat)1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, sodium salt (1:1)https://comptox.epa.gov/dashboard/DTXSID20885977#exposureEPA CPDat Classificationhttps://www.epa.gov/chemical-research/chemical-and-products-database-cpdat
- Japan Chemical Substance Dictionary (Nikkaji)
- Wikidatasodium caprylyl pg-sulfonatehttps://www.wikidata.org/wiki/Q27274046
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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