Sodiumn-tridecylsulphate

C13H28NaO4S — CID 131877406

IUPAC—
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);
InChIKeyCBGMBOQZSXAHPD-UHFFFAOYSA-N
MW303.42 g/mol
LogP3.74
Rot. Bonds13

About Sodiumn-tridecylsulphate

Sodiumn-tridecylsulphate (PubChem CID 131877406) has the molecular formula C13H28NaO4S and a molecular weight of 303.42 g/mol.

Molecular Properties

Compound NameSodiumn-tridecylsulphate
PubChem CID131877406
Molecular FormulaC13H28NaO4S
Molecular Weight303.42 g/mol
Exact Mass303.16
IUPAC Name—
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);
InChIKeyCBGMBOQZSXAHPD-UHFFFAOYSA-N
XLogP3.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze Sodiumn-tridecylsulphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 170845374
CID 170845374
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
azanium decyl hydrogen sulfate
CID 21115891
CID 87182380
CID 87182380
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099
tridecyl hydrogen sulfate;hydrate
CID 88668618
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
butyl hydrogen sulfate;heptane
CID 175360663
potassium;dodecyl hydrogen sulfate;propane
CID 175112057
azane;N,N-dimethylmethanamine;octyl hydrogen sulfate
CID 174666846
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743

Frequently Asked Questions

What is the IUPAC name of Sodiumn-tridecylsulphate?
The IUPAC name of Sodiumn-tridecylsulphate (CID 131877406) is not available.
What is the SMILES notation for Sodiumn-tridecylsulphate?
The canonical SMILES for Sodiumn-tridecylsulphate is CCCCCCCCCCCCCOS(=O)(=O)O.[Na].
What is the InChIKey of Sodiumn-tridecylsulphate?
The InChIKey is CBGMBOQZSXAHPD-UHFFFAOYSA-N. 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);.
What are the key properties of Sodiumn-tridecylsulphate?
Sodiumn-tridecylsulphate has a molecular weight of 303.42 g/mol, XLogP of 3.74, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Sodiumn-tridecylsulphate is sourced from PubChem (CID 131877406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).