potassium heptacosane-11-sulfonate

C27H55KO3S — CID 175163230

IUPACpotassium heptacosane-11-sulfonate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCC)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C27H56O3S.K/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-27(31(28,29)30)25-23-21-19-12-10-8-6-4-2;/h27H,3-26H2,1-2H3,(H,28,29,30);/q;+1/p-1
InChIKeyJHGLDEGJYGWADH-UHFFFAOYSA-M
MW498.90 g/mol
LogP6.31
Rot. Bonds25

About potassium heptacosane-11-sulfonate

potassium heptacosane-11-sulfonate (PubChem CID 175163230) has the molecular formula C27H55KO3S and a molecular weight of 498.90 g/mol. Its IUPAC name is potassium heptacosane-11-sulfonate.

Molecular Properties

Compound Namepotassium heptacosane-11-sulfonate
PubChem CID175163230
Molecular FormulaC27H55KO3S
Molecular Weight498.90 g/mol
Exact Mass498.35
IUPAC Namepotassium heptacosane-11-sulfonate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCC)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C27H56O3S.K/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-27(31(28,29)30)25-23-21-19-12-10-8-6-4-2;/h27H,3-26H2,1-2H3,(H,28,29,30);/q;+1/p-1
InChIKeyJHGLDEGJYGWADH-UHFFFAOYSA-M
XLogP6.31
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.90
LogP ≤ 56.31
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 heptacosane-11-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

tridecane-6-sulfonate
CID 140615797
sodium tetradecane-3-sulfonate
CID 23675778
potassium;sodium;3-sulfonatotetradecanoate
CID 174573744
tritetracontane-14-sulfonic acid
CID 151699628
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
dodecane-5-sulfonic acid
CID 87491021
sodium nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197
8-hydroxy-10-sulfonatooctadecanoate
CID 59408839

Frequently Asked Questions

What is the IUPAC name of potassium heptacosane-11-sulfonate?
The IUPAC name of potassium heptacosane-11-sulfonate (CID 175163230) is potassium heptacosane-11-sulfonate.
What is the SMILES notation for potassium heptacosane-11-sulfonate?
The canonical SMILES for potassium heptacosane-11-sulfonate is CCCCCCCCCCCCCCCCC(CCCCCCCCCC)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium heptacosane-11-sulfonate?
The InChIKey is JHGLDEGJYGWADH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H56O3S.K/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-27(31(28,29)30)25-23-21-19-12-10-8-6-4-2;/h27H,3-26H2,1-2H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of potassium heptacosane-11-sulfonate?
potassium heptacosane-11-sulfonate has a molecular weight of 498.90 g/mol, XLogP of 6.31, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium heptacosane-11-sulfonate is sourced from PubChem (CID 175163230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).