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Disodium;dodecyl sulfate;octadecanoate

PubChem CID
19771489
Structure
Disodium;dodecyl sulfate;octadecanoate_small.png
Molecular Formula
Molecular Weight
594.8 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Disodium;dodecyl sulfate;octadecanoate.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element, too flexible, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;dodecyl sulfate;octadecanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C18H36O2.C12H26O4S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h2-17H2,1H3,(H,19,20);2-12H2,1H3,(H,13,14,15);;/q;;2*+1/p-2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

ABZOFFYYURYFBK-UHFFFAOYSA-L
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

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

2.2 Molecular Formula

C30H60Na2O6S
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
594.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
26
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
594.39059937 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
594.39059937 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
115 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
426
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
4
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

5.3 Chemical Co-Occurrences in Patents

5.4 Chemical-Disease Co-Occurrences in Patents

6 Information Sources

CONTENTS