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1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, sodium salt (1:1)

PubChem CID
23695318
Structure
1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, sodium salt (1:1)_small.png
1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, sodium salt (1:1)_3D_Structure.png
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)
Dates
  • Create:
    2008-02-05
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, sodium salt (1:1).png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-hydroxy-3-octoxypropane-1-sulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

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)

2.1.3 InChIKey

UXJCQISMJSCAOK-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCOCC(CS(=O)(=O)[O-])O.[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C11H23NaO5S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

51946-14-6

2.3.2 UNII

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 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
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)

5 Chemical Vendors

6 Use and Manufacturing

6.1 Uses

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

6.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, sodium salt (1:1): INACTIVE

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 Chemical Co-Occurrences in Patents

8 Classification

8.1 ChemIDplus

8.2 EPA CPDat Classification

8.3 NORMAN Suspect List Exchange Classification

8.4 EPA DSSTox Classification

8.5 EPA TSCA and CDR Classification

8.6 EPA Substance Registry Services Tree

8.7 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA Chemicals under the TSCA
    1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, sodium salt (1:1)
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  3. EPA DSSTox
    1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, sodium salt (1:1)
    https://comptox.epa.gov/dashboard/DTXSID20885977
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. 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
  5. EPA Chemical and Products Database (CPDat)
    1-Propanesulfonic acid, 2-hydroxy-3-(octyloxy)-, sodium salt (1:1)
    https://comptox.epa.gov/dashboard/DTXSID20885977#exposure
  6. Japan Chemical Substance Dictionary (Nikkaji)
  7. Wikidata
    sodium caprylyl pg-sulfonate
    https://www.wikidata.org/wiki/Q27274046
  8. PubChem
  9. 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/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  10. EPA Substance Registry Services
  11. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS