potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate

C28H41KO7S — CID 101308063

IUPACpotassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate
SMILESCC/C=C/CCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCC/C=C/CC.[K+]
InChIInChI=1S/C28H42O7S.K/c1-3-5-7-9-11-13-15-17-22-34-27(29)24-20-19-21-25(36(31,32)33)26(24)28(30)35-23-18-16-14-12-10-8-6-4-2;/h5-8,19-21H,3-4,9-18,22-23H2,1-2H3,(H,31,32,33);/q;+1/p-1/b7-5+,8-6+;
InChIKeyWWBYTTVFOVTKES-PUFOULASSA-M
MW560.79 g/mol
LogP3.74
Rot. Bonds19

About potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate

potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308063) has the molecular formula C28H41KO7S and a molecular weight of 560.79 g/mol. Its IUPAC name is potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate
PubChem CID101308063
Molecular FormulaC28H41KO7S
Molecular Weight560.79 g/mol
Exact Mass560.22
IUPAC Namepotassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate
SMILESCC/C=C/CCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCC/C=C/CC.[K+]
InChIInChI=1S/C28H42O7S.K/c1-3-5-7-9-11-13-15-17-22-34-27(29)24-20-19-21-25(36(31,32)33)26(24)28(30)35-23-18-16-14-12-10-8-6-4-2;/h5-8,19-21H,3-4,9-18,22-23H2,1-2H3,(H,31,32,33);/q;+1/p-1/b7-5+,8-6+;
InChIKeyWWBYTTVFOVTKES-PUFOULASSA-M
XLogP3.74
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.79
LogP ≤ 53.74
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(2,3-bis[[(E)-dodec-9-enoxy]carbonyl]benzenesulfonate)
CID 101308247
calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate)
CID 101308342
potassium 2,3-bis[[(E)-hexadec-6-enoxy]carbonyl]benzenesulfonate
CID 101308638
potassium 2,3-bis[[(E)-octadec-5-enoxy]carbonyl]benzenesulfonate
CID 101308893
potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate
CID 101308314
potassium 2,3-bis[[(E)-hexadec-4-enoxy]carbonyl]benzenesulfonate
CID 101308636
sodium 2,3-bis[[(E)-dodec-5-enoxy]carbonyl]benzenesulfonate
CID 101308181
sodium 2,3-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate
CID 101308595
calcium bis(2,3-bis[[(E)-octadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308928
calcium bis(2,3-bis[[(E)-docos-17-enoxy]carbonyl]benzenesulfonate)
CID 101309555
calcium bis(2,3-bis[[(E)-pentadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308550
sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate
CID 101309115

Frequently Asked Questions

What is the IUPAC name of potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate (CID 101308063) is potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate is CC/C=C/CCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCC/C=C/CC.[K+].
What is the InChIKey of potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate?
The InChIKey is WWBYTTVFOVTKES-PUFOULASSA-M. The full InChI is InChI=1S/C28H42O7S.K/c1-3-5-7-9-11-13-15-17-22-34-27(29)24-20-19-21-25(36(31,32)33)26(24)28(30)35-23-18-16-14-12-10-8-6-4-2;/h5-8,19-21H,3-4,9-18,22-23H2,1-2H3,(H,31,32,33);/q;+1/p-1/b7-5+,8-6+;.
What are the key properties of potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate?
potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate has a molecular weight of 560.79 g/mol, XLogP of 3.74, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).