potassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate

C8H15KO5S — CID 87997025

IUPACpotassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate
SMILESC=CCC(CCS(=O)(=O)[O-])OCCO.[K+]
InChIInChI=1S/C8H16O5S.K/c1-2-3-8(13-6-5-9)4-7-14(10,11)12;/h2,8-9H,1,3-7H2,(H,10,11,12);/q;+1/p-1
InChIKeyYUQJWXPJMIZUFW-UHFFFAOYSA-M
MW262.37 g/mol
LogP-3.12
Rot. Bonds8

About potassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate

potassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate (PubChem CID 87997025) has the molecular formula C8H15KO5S and a molecular weight of 262.37 g/mol. Its IUPAC name is potassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate
PubChem CID87997025
Molecular FormulaC8H15KO5S
Molecular Weight262.37 g/mol
Exact Mass262.03
IUPAC Namepotassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate
SMILESC=CCC(CCS(=O)(=O)[O-])OCCO.[K+]
InChIInChI=1S/C8H16O5S.K/c1-2-3-8(13-6-5-9)4-7-14(10,11)12;/h2,8-9H,1,3-7H2,(H,10,11,12);/q;+1/p-1
InChIKeyYUQJWXPJMIZUFW-UHFFFAOYSA-M
XLogP-3.12
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 5-3.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze potassium 3-(2-hydroxyethoxy)hex-5-ene-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

Frequently Asked Questions

What is the IUPAC name of potassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate?
The IUPAC name of potassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate (CID 87997025) is potassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate.
What is the SMILES notation for potassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate?
The canonical SMILES for potassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate is C=CCC(CCS(=O)(=O)[O-])OCCO.[K+].
What is the InChIKey of potassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate?
The InChIKey is YUQJWXPJMIZUFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O5S.K/c1-2-3-8(13-6-5-9)4-7-14(10,11)12;/h2,8-9H,1,3-7H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of potassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate?
potassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate has a molecular weight of 262.37 g/mol, XLogP of -3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate is sourced from PubChem (CID 87997025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).