sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate

C56H97NaO7S — CID 101309839

IUPACsodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate
SMILESCCCC/C=C/CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCCC/C=C/CCCC.[Na+]
InChIInChI=1S/C56H98O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-62-55(57)53-48-47-52(64(59,60)61)51-54(53)56(58)63-50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h9-12,47-48,51H,3-8,13-46,49-50H2,1-2H3,(H,59,60,61);/q;+1/p-1/b11-9+,12-10+;
InChIKeyZHYJGZBPPKVHBI-NVUWAARKSA-M
MW937.44 g/mol
LogP14.66
Rot. Bonds47

About sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate

sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate (PubChem CID 101309839) has the molecular formula C56H97NaO7S and a molecular weight of 937.44 g/mol. Its IUPAC name is sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate
PubChem CID101309839
Molecular FormulaC56H97NaO7S
Molecular Weight937.44 g/mol
Exact Mass936.69
IUPAC Namesodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate
SMILESCCCC/C=C/CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCCC/C=C/CCCC.[Na+]
InChIInChI=1S/C56H98O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-62-55(57)53-48-47-52(64(59,60)61)51-54(53)56(58)63-50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h9-12,47-48,51H,3-8,13-46,49-50H2,1-2H3,(H,59,60,61);/q;+1/p-1/b11-9+,12-10+;
InChIKeyZHYJGZBPPKVHBI-NVUWAARKSA-M
XLogP14.66
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.44
LogP ≤ 514.66
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

sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate
CID 101308205
sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
CID 101309641
sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate
CID 101308737
calcium bis(3,4-bis[[(E)-docos-17-enoxy]carbonyl]benzenesulfonate)
CID 101309576
sodium 3,4-bis[[(E)-henicos-14-enoxy]carbonyl]benzenesulfonate
CID 101309319
calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)
CID 101309935
potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
CID 101309530
sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate
CID 101308301
potassium 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonate
CID 101309056
calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309568
potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate
CID 101309207
calcium bis(3,4-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate)
CID 101309931

Frequently Asked Questions

What is the IUPAC name of sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate (CID 101309839) is sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate is CCCC/C=C/CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCCC/C=C/CCCC.[Na+].
What is the InChIKey of sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate?
The InChIKey is ZHYJGZBPPKVHBI-NVUWAARKSA-M. The full InChI is InChI=1S/C56H98O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-62-55(57)53-48-47-52(64(59,60)61)51-54(53)56(58)63-50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h9-12,47-48,51H,3-8,13-46,49-50H2,1-2H3,(H,59,60,61);/q;+1/p-1/b11-9+,12-10+;.
What are the key properties of sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate?
sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate has a molecular weight of 937.44 g/mol, XLogP of 14.66, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101309839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).