potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate

C56H97KO7S — CID 101309893

IUPACpotassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate
SMILESC/C=C/CCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCCCCCC/C=C/C.[K+]
InChIInChI=1S/C56H98O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-62-55(57)53-48-47-52(64(59,60)61)51-54(53)56(58)63-50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-6,47-48,51H,7-46,49-50H2,1-2H3,(H,59,60,61);/q;+1/p-1/b5-3+,6-4+;
InChIKeyVYTIAXWNQVPMFB-WEUBHIEESA-M
MW953.55 g/mol
LogP14.66
Rot. Bonds47

About potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate

potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate (PubChem CID 101309893) has the molecular formula C56H97KO7S and a molecular weight of 953.55 g/mol. Its IUPAC name is potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate
PubChem CID101309893
Molecular FormulaC56H97KO7S
Molecular Weight953.55 g/mol
Exact Mass952.66
IUPAC Namepotassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate
SMILESC/C=C/CCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCCCCCC/C=C/C.[K+]
InChIInChI=1S/C56H98O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-62-55(57)53-48-47-52(64(59,60)61)51-54(53)56(58)63-50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-6,47-48,51H,7-46,49-50H2,1-2H3,(H,59,60,61);/q;+1/p-1/b5-3+,6-4+;
InChIKeyVYTIAXWNQVPMFB-WEUBHIEESA-M
XLogP14.66
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.55
LogP ≤ 514.66
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'}

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Frequently Asked Questions

What is the IUPAC name of potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate (CID 101309893) is potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate is C/C=C/CCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCCCCCC/C=C/C.[K+].
What is the InChIKey of potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate?
The InChIKey is VYTIAXWNQVPMFB-WEUBHIEESA-M. The full InChI is InChI=1S/C56H98O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-62-55(57)53-48-47-52(64(59,60)61)51-54(53)56(58)63-50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-6,47-48,51H,7-46,49-50H2,1-2H3,(H,59,60,61);/q;+1/p-1/b5-3+,6-4+;.
What are the key properties of potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate?
potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate has a molecular weight of 953.55 g/mol, XLogP of 14.66, 47 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)-tetracos-22-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101309893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).