sodium;dodecyl sulfate;2-octylphenol

C26H47NaO5S — CID 158385369

IUPACsodium;dodecyl sulfate;2-octylphenol
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCc1ccccc1O.[Na+]
InChIInChI=1S/C14H22O.C12H26O4S.Na/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h8-9,11-12,15H,2-7,10H2,1H3;2-12H2,1H3,(H,13,14,15);/q;;+1/p-1
InChIKeyGWHMIBALEDGJMT-UHFFFAOYSA-M
MW494.71 g/mol
LogP4.68
Rot. Bonds19

About sodium;dodecyl sulfate;2-octylphenol

sodium;dodecyl sulfate;2-octylphenol (PubChem CID 158385369) has the molecular formula C26H47NaO5S and a molecular weight of 494.71 g/mol. Its IUPAC name is sodium;dodecyl sulfate;2-octylphenol.

Molecular Properties

Compound Namesodium;dodecyl sulfate;2-octylphenol
PubChem CID158385369
Molecular FormulaC26H47NaO5S
Molecular Weight494.71 g/mol
Exact Mass494.30
IUPAC Namesodium;dodecyl sulfate;2-octylphenol
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCc1ccccc1O.[Na+]
InChIInChI=1S/C14H22O.C12H26O4S.Na/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h8-9,11-12,15H,2-7,10H2,1H3;2-12H2,1H3,(H,13,14,15);/q;;+1/p-1
InChIKeyGWHMIBALEDGJMT-UHFFFAOYSA-M
XLogP4.68
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

azanium;nonyl sulfate;phenol
CID 18950369
disodium;hydride;2-nonylphenol
CID 175531956
lithium;2-dodecylphenol;hydride
CID 174657819
2-dodecylphenol
CID 160834917
formaldehyde;2-octadecylphenol
CID 67830879
formaldehyde;2-nonylphenol;2-octylphenol
CID 175344349
2-octylphenol;tungsten
CID 157237523
CID 69025009
CID 69025009
CID 158595082
CID 158595082
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858

Frequently Asked Questions

What is the IUPAC name of sodium;dodecyl sulfate;2-octylphenol?
The IUPAC name of sodium;dodecyl sulfate;2-octylphenol (CID 158385369) is sodium;dodecyl sulfate;2-octylphenol.
What is the SMILES notation for sodium;dodecyl sulfate;2-octylphenol?
The canonical SMILES for sodium;dodecyl sulfate;2-octylphenol is CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCc1ccccc1O.[Na+].
What is the InChIKey of sodium;dodecyl sulfate;2-octylphenol?
The InChIKey is GWHMIBALEDGJMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22O.C12H26O4S.Na/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h8-9,11-12,15H,2-7,10H2,1H3;2-12H2,1H3,(H,13,14,15);/q;;+1/p-1.
What are the key properties of sodium;dodecyl sulfate;2-octylphenol?
sodium;dodecyl sulfate;2-octylphenol has a molecular weight of 494.71 g/mol, XLogP of 4.68, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecyl sulfate;2-octylphenol is sourced from PubChem (CID 158385369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).