potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate

C48H81KO7S — CID 101309207

IUPACpotassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCC/C=C/CCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCC/C=C/CCCCCCC.[K+]
InChIInChI=1S/C48H82O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-54-47(49)45-40-39-44(56(51,52)53)43-46(45)48(50)55-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h15-18,39-40,43H,3-14,19-38,41-42H2,1-2H3,(H,51,52,53);/q;+1/p-1/b17-15+,18-16+;
InChIKeyQJPCUVXDLKDPFJ-UZQGXGHZSA-M
MW841.33 g/mol
LogP11.54
Rot. Bonds39

About potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate

potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate (PubChem CID 101309207) has the molecular formula C48H81KO7S and a molecular weight of 841.33 g/mol. Its IUPAC name is potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate
PubChem CID101309207
Molecular FormulaC48H81KO7S
Molecular Weight841.33 g/mol
Exact Mass840.53
IUPAC Namepotassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCC/C=C/CCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCC/C=C/CCCCCCC.[K+]
InChIInChI=1S/C48H82O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-54-47(49)45-40-39-44(56(51,52)53)43-46(45)48(50)55-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h15-18,39-40,43H,3-14,19-38,41-42H2,1-2H3,(H,51,52,53);/q;+1/p-1/b17-15+,18-16+;
InChIKeyQJPCUVXDLKDPFJ-UZQGXGHZSA-M
XLogP11.54
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.33
LogP ≤ 511.54
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)-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
calcium bis(3,4-bis[[(E)-tetradec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308453
sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
CID 101309641
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)-dodec-6-enoxy]carbonyl]benzenesulfonate
CID 101308205
calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309568
calcium bis(3,4-bis[[(E)-nonadec-12-enoxy]carbonyl]benzenesulfonate)
CID 101309094
calcium bis(3,4-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate)
CID 101309931
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)-icos-12-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate (CID 101309207) is potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate is CCCCCCC/C=C/CCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCC/C=C/CCCCCCC.[K+].
What is the InChIKey of potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate?
The InChIKey is QJPCUVXDLKDPFJ-UZQGXGHZSA-M. The full InChI is InChI=1S/C48H82O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-54-47(49)45-40-39-44(56(51,52)53)43-46(45)48(50)55-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h15-18,39-40,43H,3-14,19-38,41-42H2,1-2H3,(H,51,52,53);/q;+1/p-1/b17-15+,18-16+;.
What are the key properties of potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate?
potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate has a molecular weight of 841.33 g/mol, XLogP of 11.54, 39 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)-icos-12-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101309207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).