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

C38H61KO7S — CID 101308534

IUPACpotassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCC/C=C/CCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCC/C=C/CCCCCCCCCC.[K+]
InChIInChI=1S/C38H62O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-44-37(39)35-30-29-34(46(41,42)43)33-36(35)38(40)45-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h21-24,29-30,33H,3-20,25-28,31-32H2,1-2H3,(H,41,42,43);/q;+1/p-1/b23-21+,24-22+;
InChIKeyGMZIBIPJFIXSQU-BAYNMDCWSA-M
MW701.06 g/mol
LogP7.64
Rot. Bonds29

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

potassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308534) has the molecular formula C38H61KO7S and a molecular weight of 701.06 g/mol. Its IUPAC name is potassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate
PubChem CID101308534
Molecular FormulaC38H61KO7S
Molecular Weight701.06 g/mol
Exact Mass700.38
IUPAC Namepotassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCC/C=C/CCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCC/C=C/CCCCCCCCCC.[K+]
InChIInChI=1S/C38H62O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-44-37(39)35-30-29-34(46(41,42)43)33-36(35)38(40)45-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h21-24,29-30,33H,3-20,25-28,31-32H2,1-2H3,(H,41,42,43);/q;+1/p-1/b23-21+,24-22+;
InChIKeyGMZIBIPJFIXSQU-BAYNMDCWSA-M
XLogP7.64
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.06
LogP ≤ 57.64
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

calcium bis(3,4-bis[[(E)-dodec-4-enoxy]carbonyl]benzenesulfonate)
CID 101308253
potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
CID 101309530
potassium 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonate
CID 101309056
calcium bis(3,4-bis[[(E)-docos-4-enoxy]carbonyl]benzenesulfonate)
CID 101309563
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
potassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate
CID 101308323
sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate
CID 101308737
calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)
CID 101309935
sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
CID 101309641

Frequently Asked Questions

What is the IUPAC name of potassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of potassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate (CID 101308534) is potassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for potassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for potassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate is CCCCCCCCCC/C=C/CCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCC/C=C/CCCCCCCCCC.[K+].
What is the InChIKey of potassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate?
The InChIKey is GMZIBIPJFIXSQU-BAYNMDCWSA-M. The full InChI is InChI=1S/C38H62O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-44-37(39)35-30-29-34(46(41,42)43)33-36(35)38(40)45-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h21-24,29-30,33H,3-20,25-28,31-32H2,1-2H3,(H,41,42,43);/q;+1/p-1/b23-21+,24-22+;.
What are the key properties of potassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate?
potassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate has a molecular weight of 701.06 g/mol, XLogP of 7.64, 29 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)-pentadec-4-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).