potassium tridecane-1-sulfonate

C13H27KO3S — CID 23711351

IUPACpotassium tridecane-1-sulfonate
SMILESCCCCCCCCCCCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C13H28O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyTYHSWAWOZSVJLP-UHFFFAOYSA-M
MW302.52 g/mol
LogP0.85
Rot. Bonds12

About potassium tridecane-1-sulfonate

potassium tridecane-1-sulfonate (PubChem CID 23711351) has the molecular formula C13H27KO3S and a molecular weight of 302.52 g/mol. Its IUPAC name is potassium tridecane-1-sulfonate.

Molecular Properties

Compound Namepotassium tridecane-1-sulfonate
PubChem CID23711351
Molecular FormulaC13H27KO3S
Molecular Weight302.52 g/mol
Exact Mass302.13
IUPAC Namepotassium tridecane-1-sulfonate
SMILESCCCCCCCCCCCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C13H28O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyTYHSWAWOZSVJLP-UHFFFAOYSA-M
XLogP0.85
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.52
LogP ≤ 50.85
H-Bond Donors ≤ 50
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 potassium tridecane-1-sulfonate 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

potassium undecane-1-sulfonate
CID 23711356
lithium hexane-1-sulfonate
CID 87141758
CID 21277428
CID 21277428
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium dodecane-1-sulfonate
CID 23665726
zinc bis(tetradecane-1-sulfonate)
CID 139716467
tris(dodecane-1-sulfonate);scandium(3+)
CID 11650744

Frequently Asked Questions

What is the IUPAC name of potassium tridecane-1-sulfonate?
The IUPAC name of potassium tridecane-1-sulfonate (CID 23711351) is potassium tridecane-1-sulfonate.
What is the SMILES notation for potassium tridecane-1-sulfonate?
The canonical SMILES for potassium tridecane-1-sulfonate is CCCCCCCCCCCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium tridecane-1-sulfonate?
The InChIKey is TYHSWAWOZSVJLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of potassium tridecane-1-sulfonate?
potassium tridecane-1-sulfonate has a molecular weight of 302.52 g/mol, XLogP of 0.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium tridecane-1-sulfonate is sourced from PubChem (CID 23711351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).