sodium tridecyl sulfate

C13H27NaO4S — CID 23668353

IUPACsodium tridecyl sulfate
SMILESCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyHQCFDOOSGDZRII-UHFFFAOYSA-M
MW302.41 g/mol
LogP0.78
Rot. Bonds13

About sodium tridecyl sulfate

sodium tridecyl sulfate (PubChem CID 23668353) has the molecular formula C13H27NaO4S and a molecular weight of 302.41 g/mol. Its IUPAC name is sodium tridecyl sulfate.

Molecular Properties

Compound Namesodium tridecyl sulfate
PubChem CID23668353
Molecular FormulaC13H27NaO4S
Molecular Weight302.41 g/mol
Exact Mass302.15
IUPAC Namesodium tridecyl sulfate
SMILESCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyHQCFDOOSGDZRII-UHFFFAOYSA-M
XLogP0.78
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 50.78
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 Decyl Sulfate
CID 23665771
Cetyl sulfate sodium salt
CID 23695542
Sodium Stearyl Sulfate
CID 23673604
Sodium nonyl sulfate
CID 23677967
Sodium Octyl Sulfate
CID 2735107
Myristyl sulfate
CID 5248
Lithium dodecyl sulphate
CID 2735071

Frequently Asked Questions

What is the IUPAC name of sodium tridecyl sulfate?
The IUPAC name of sodium tridecyl sulfate (CID 23668353) is sodium tridecyl sulfate.
What is the SMILES notation for sodium tridecyl sulfate?
The canonical SMILES for sodium tridecyl sulfate is CCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium tridecyl sulfate?
The InChIKey is HQCFDOOSGDZRII-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium tridecyl sulfate?
sodium tridecyl sulfate has a molecular weight of 302.41 g/mol, XLogP of 0.78, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tridecyl sulfate is sourced from PubChem (CID 23668353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).