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'}

Analyze potassium 3,4-bis[[(E)-tetracos-22-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

Related Compounds

potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate
CID 101307941
potassium 3,4-bis[[(E)-octadec-16-enoxy]carbonyl]benzenesulfonate
CID 101308921
sodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate
CID 101308405
potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate
CID 101309207
potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate
CID 101309370
potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
CID 101309530
potassium 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonate
CID 101309056
potassium 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonate
CID 101309208
potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate
CID 101308659
3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid
CID 101309846
sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate
CID 101309839
sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate
CID 101308205

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).