potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate

C52H89KO7S — CID 101309530

IUPACpotassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCC/C=C/CCCCCCCC.[K+]
InChIInChI=1S/C52H90O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-58-51(53)49-44-43-48(60(55,56)57)47-50(49)52(54)59-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,43-44,47H,3-16,21-42,45-46H2,1-2H3,(H,55,56,57);/q;+1/p-1/b19-17+,20-18+;
InChIKeyMUYHXLQJGIDODJ-ZGWGUCJNSA-M
MW897.44 g/mol
LogP13.10
Rot. Bonds43

About potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate

potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate (PubChem CID 101309530) has the molecular formula C52H89KO7S and a molecular weight of 897.44 g/mol. Its IUPAC name is potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
PubChem CID101309530
Molecular FormulaC52H89KO7S
Molecular Weight897.44 g/mol
Exact Mass896.60
IUPAC Namepotassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCC/C=C/CCCCCCCC.[K+]
InChIInChI=1S/C52H90O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-58-51(53)49-44-43-48(60(55,56)57)47-50(49)52(54)59-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,43-44,47H,3-16,21-42,45-46H2,1-2H3,(H,55,56,57);/q;+1/p-1/b19-17+,20-18+;
InChIKeyMUYHXLQJGIDODJ-ZGWGUCJNSA-M
XLogP13.10
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.44
LogP ≤ 513.10
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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Related Compounds

potassium 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonate
CID 101309056
potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate
CID 101309207
potassium 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonate
CID 101309208
calcium bis(3,4-bis[[(E)-tetradec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308453
sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate
CID 101308205
calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)
CID 101309935
sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate
CID 101308737
sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
CID 101309641
calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309568
calcium bis(3,4-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate)
CID 101309931
calcium bis(3,4-bis[[(E)-nonadec-12-enoxy]carbonyl]benzenesulfonate)
CID 101309094
potassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate
CID 101308534

Frequently Asked Questions

What is the IUPAC name of potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate (CID 101309530) is potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate is CCCCCCCC/C=C/CCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCC/C=C/CCCCCCCC.[K+].
What is the InChIKey of potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate?
The InChIKey is MUYHXLQJGIDODJ-ZGWGUCJNSA-M. The full InChI is InChI=1S/C52H90O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-58-51(53)49-44-43-48(60(55,56)57)47-50(49)52(54)59-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,43-44,47H,3-16,21-42,45-46H2,1-2H3,(H,55,56,57);/q;+1/p-1/b19-17+,20-18+;.
What are the key properties of potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate?
potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate has a molecular weight of 897.44 g/mol, XLogP of 13.10, 43 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)-docos-13-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101309530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).