potassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate

C26H37KO7S — CID 101307992

IUPACpotassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate
SMILESCCCC/C=C/CCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCC/C=C/CCCC.[K+]
InChIInChI=1S/C26H38O7S.K/c1-3-5-7-9-11-13-15-20-32-25(27)22-18-17-19-23(34(29,30)31)24(22)26(28)33-21-16-14-12-10-8-6-4-2;/h9-12,17-19H,3-8,13-16,20-21H2,1-2H3,(H,29,30,31);/q;+1/p-1/b11-9+,12-10+;
InChIKeyCHJXWVCEWKSVDF-NVUWAARKSA-M
MW532.74 g/mol
LogP2.96
Rot. Bonds17

About potassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate

potassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate (PubChem CID 101307992) has the molecular formula C26H37KO7S and a molecular weight of 532.74 g/mol. Its IUPAC name is potassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate
PubChem CID101307992
Molecular FormulaC26H37KO7S
Molecular Weight532.74 g/mol
Exact Mass532.19
IUPAC Namepotassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate
SMILESCCCC/C=C/CCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCC/C=C/CCCC.[K+]
InChIInChI=1S/C26H38O7S.K/c1-3-5-7-9-11-13-15-20-32-25(27)22-18-17-19-23(34(29,30)31)24(22)26(28)33-21-16-14-12-10-8-6-4-2;/h9-12,17-19H,3-8,13-16,20-21H2,1-2H3,(H,29,30,31);/q;+1/p-1/b11-9+,12-10+;
InChIKeyCHJXWVCEWKSVDF-NVUWAARKSA-M
XLogP2.96
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.74
LogP ≤ 52.96
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 2,3-bis[[(E)-hexadec-4-enoxy]carbonyl]benzenesulfonate
CID 101308636
calcium bis(2,3-bis[[(E)-octadec-4-enoxy]carbonyl]benzenesulfonate)
CID 101308926
calcium bis(2,3-bis[[(E)-docos-4-enoxy]carbonyl]benzenesulfonate)
CID 101309542
calcium bis(2,3-bis[[(E)-docos-17-enoxy]carbonyl]benzenesulfonate)
CID 101309555
potassium 2,3-bis[[(E)-hexadec-6-enoxy]carbonyl]benzenesulfonate
CID 101308638
potassium 2,3-bis[[(E)-octadec-5-enoxy]carbonyl]benzenesulfonate
CID 101308893
calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate)
CID 101309078
sodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate
CID 101308275
potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate
CID 101308314
calcium bis(2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonate)
CID 101309910
calcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate)
CID 101308931
sodium 2,3-bis[[(E)-dodec-5-enoxy]carbonyl]benzenesulfonate
CID 101308181

Frequently Asked Questions

What is the IUPAC name of potassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of potassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate (CID 101307992) is potassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for potassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for potassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate is CCCC/C=C/CCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCC/C=C/CCCC.[K+].
What is the InChIKey of potassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate?
The InChIKey is CHJXWVCEWKSVDF-NVUWAARKSA-M. The full InChI is InChI=1S/C26H38O7S.K/c1-3-5-7-9-11-13-15-20-32-25(27)22-18-17-19-23(34(29,30)31)24(22)26(28)33-21-16-14-12-10-8-6-4-2;/h9-12,17-19H,3-8,13-16,20-21H2,1-2H3,(H,29,30,31);/q;+1/p-1/b11-9+,12-10+;.
What are the key properties of potassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate?
potassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate has a molecular weight of 532.74 g/mol, XLogP of 2.96, 17 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)-non-4-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101307992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).