potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate

C24H33KO7S — CID 101307941

IUPACpotassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate
SMILESC/C=C/CCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCC/C=C/C.[K+]
InChIInChI=1S/C24H34O7S.K/c1-3-5-7-9-11-13-17-30-23(25)21-16-15-20(32(27,28)29)19-22(21)24(26)31-18-14-12-10-8-6-4-2;/h3-6,15-16,19H,7-14,17-18H2,1-2H3,(H,27,28,29);/q;+1/p-1/b5-3+,6-4+;
InChIKeyLXLQARFOFGXIHA-WEUBHIEESA-M
MW504.69 g/mol
LogP2.18
Rot. Bonds15

About potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate

potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate (PubChem CID 101307941) has the molecular formula C24H33KO7S and a molecular weight of 504.69 g/mol. Its IUPAC name is potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate
PubChem CID101307941
Molecular FormulaC24H33KO7S
Molecular Weight504.69 g/mol
Exact Mass504.16
IUPAC Namepotassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate
SMILESC/C=C/CCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCC/C=C/C.[K+]
InChIInChI=1S/C24H34O7S.K/c1-3-5-7-9-11-13-17-30-23(25)21-16-15-20(32(27,28)29)19-22(21)24(26)31-18-14-12-10-8-6-4-2;/h3-6,15-16,19H,7-14,17-18H2,1-2H3,(H,27,28,29);/q;+1/p-1/b5-3+,6-4+;
InChIKeyLXLQARFOFGXIHA-WEUBHIEESA-M
XLogP2.18
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.69
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate 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 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate (CID 101307941) is potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate is C/C=C/CCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCC/C=C/C.[K+].
What is the InChIKey of potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate?
The InChIKey is LXLQARFOFGXIHA-WEUBHIEESA-M. The full InChI is InChI=1S/C24H34O7S.K/c1-3-5-7-9-11-13-17-30-23(25)21-16-15-20(32(27,28)29)19-22(21)24(26)31-18-14-12-10-8-6-4-2;/h3-6,15-16,19H,7-14,17-18H2,1-2H3,(H,27,28,29);/q;+1/p-1/b5-3+,6-4+;.
What are the key properties of potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate?
potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate has a molecular weight of 504.69 g/mol, XLogP of 2.18, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101307941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).