potassium 5-methylhex-5-ene-1-sulfonate

C7H13KO3S — CID 23710219

IUPACpotassium 5-methylhex-5-ene-1-sulfonate
SMILESC=C(C)CCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C7H14O3S.K/c1-7(2)5-3-4-6-11(8,9)10;/h1,3-6H2,2H3,(H,8,9,10);/q;+1/p-1
InChIKeyZDSLLJWDRCIFPW-UHFFFAOYSA-M
MW216.34 g/mol
LogP-1.72
Rot. Bonds5

About potassium 5-methylhex-5-ene-1-sulfonate

potassium 5-methylhex-5-ene-1-sulfonate (PubChem CID 23710219) has the molecular formula C7H13KO3S and a molecular weight of 216.34 g/mol. Its IUPAC name is potassium 5-methylhex-5-ene-1-sulfonate.

Molecular Properties

Compound Namepotassium 5-methylhex-5-ene-1-sulfonate
PubChem CID23710219
Molecular FormulaC7H13KO3S
Molecular Weight216.34 g/mol
Exact Mass216.02
IUPAC Namepotassium 5-methylhex-5-ene-1-sulfonate
SMILESC=C(C)CCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C7H14O3S.K/c1-7(2)5-3-4-6-11(8,9)10;/h1,3-6H2,2H3,(H,8,9,10);/q;+1/p-1
InChIKeyZDSLLJWDRCIFPW-UHFFFAOYSA-M
XLogP-1.72
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.34
LogP ≤ 5-1.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze potassium 5-methylhex-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 5-methylhex-5-ene-1-sulfonate?
The IUPAC name of potassium 5-methylhex-5-ene-1-sulfonate (CID 23710219) is potassium 5-methylhex-5-ene-1-sulfonate.
What is the SMILES notation for potassium 5-methylhex-5-ene-1-sulfonate?
The canonical SMILES for potassium 5-methylhex-5-ene-1-sulfonate is C=C(C)CCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 5-methylhex-5-ene-1-sulfonate?
The InChIKey is ZDSLLJWDRCIFPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O3S.K/c1-7(2)5-3-4-6-11(8,9)10;/h1,3-6H2,2H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of potassium 5-methylhex-5-ene-1-sulfonate?
potassium 5-methylhex-5-ene-1-sulfonate has a molecular weight of 216.34 g/mol, XLogP of -1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-methylhex-5-ene-1-sulfonate is sourced from PubChem (CID 23710219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).