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

C34H53KO7S — CID 101308323

IUPACpotassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCC.[K+]
InChIInChI=1S/C34H54O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-27-40-33(35)31-26-25-30(42(37,38)39)29-32(31)34(36)41-28-24-22-20-18-16-14-12-10-8-6-4-2;/h19-22,25-26,29H,3-18,23-24,27-28H2,1-2H3,(H,37,38,39);/q;+1/p-1/b21-19+,22-20+;
InChIKeyLOCJTXIDKQCDPZ-ULQNKYRSSA-M
MW644.96 g/mol
LogP6.08
Rot. Bonds25

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

potassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308323) has the molecular formula C34H53KO7S and a molecular weight of 644.96 g/mol. Its IUPAC name is potassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate
PubChem CID101308323
Molecular FormulaC34H53KO7S
Molecular Weight644.96 g/mol
Exact Mass644.31
IUPAC Namepotassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCC.[K+]
InChIInChI=1S/C34H54O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-27-40-33(35)31-26-25-30(42(37,38)39)29-32(31)34(36)41-28-24-22-20-18-16-14-12-10-8-6-4-2;/h19-22,25-26,29H,3-18,23-24,27-28H2,1-2H3,(H,37,38,39);/q;+1/p-1/b21-19+,22-20+;
InChIKeyLOCJTXIDKQCDPZ-ULQNKYRSSA-M
XLogP6.08
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.96
LogP ≤ 56.08
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)-icos-3-enoxy]carbonyl]benzenesulfonate
CID 101309198
calcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate)
CID 101308450
calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate)
CID 101309236
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)-icos-12-enoxy]carbonyl]benzenesulfonate
CID 101309207
potassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate
CID 101308534
sodium 3,4-bis[[(E)-henicos-14-enoxy]carbonyl]benzenesulfonate
CID 101309319
calcium bis(3,4-bis[[(E)-dodec-4-enoxy]carbonyl]benzenesulfonate)
CID 101308253
sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
CID 101309641
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)-tridec-3-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of potassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate (CID 101308323) is potassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for potassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for potassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate is CCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCC.[K+].
What is the InChIKey of potassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate?
The InChIKey is LOCJTXIDKQCDPZ-ULQNKYRSSA-M. The full InChI is InChI=1S/C34H54O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-27-40-33(35)31-26-25-30(42(37,38)39)29-32(31)34(36)41-28-24-22-20-18-16-14-12-10-8-6-4-2;/h19-22,25-26,29H,3-18,23-24,27-28H2,1-2H3,(H,37,38,39);/q;+1/p-1/b21-19+,22-20+;.
What are the key properties of potassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate?
potassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate has a molecular weight of 644.96 g/mol, XLogP of 6.08, 25 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)-tridec-3-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).