sodium octyl sulfate

C8H17NaO4S — CID 2735107

IUPACsodium octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyWFRKJMRGXGWHBM-UHFFFAOYSA-M
MW232.28 g/mol
LogP-1.17
Rot. Bonds8

About sodium octyl sulfate

sodium octyl sulfate (PubChem CID 2735107) has the molecular formula C8H17NaO4S and a molecular weight of 232.28 g/mol. Its IUPAC name is sodium octyl sulfate.

Molecular Properties

Compound Namesodium octyl sulfate
PubChem CID2735107
Molecular FormulaC8H17NaO4S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Namesodium octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyWFRKJMRGXGWHBM-UHFFFAOYSA-M
XLogP-1.17
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Sodium Lauryl Sulfate
CID 3423265
Ammonium Lauryl Sulfate
CID 16700
Sodium Myristyl Sulfate
CID 23665770
Sodium laureth sulfate
CID 23665884
Lauryl sulfate
CID 8778
Sodium Tridecyl Sulfate
CID 23668353
Sodium Decyl Sulfate
CID 23665771
Cetyl sulfate sodium salt
CID 23695542
Sodium Stearyl Sulfate
CID 23673604
Sodium nonyl sulfate
CID 23677967
Myristyl sulfate
CID 5248
Sulfuric acid, monooctadecyl ester
CID 8912

Frequently Asked Questions

What is the IUPAC name of sodium octyl sulfate?
The IUPAC name of sodium octyl sulfate (CID 2735107) is sodium octyl sulfate.
What is the SMILES notation for sodium octyl sulfate?
The canonical SMILES for sodium octyl sulfate is CCCCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium octyl sulfate?
The InChIKey is WFRKJMRGXGWHBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium octyl sulfate?
sodium octyl sulfate has a molecular weight of 232.28 g/mol, XLogP of -1.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium octyl sulfate is sourced from PubChem (CID 2735107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).