sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate

C56H97NaO7S — CID 101309803

IUPACsodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCC/C=C/OC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O/C=C/CCCCCCCCCCCCCCCCCCCCCC.[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;/h45-51H,3-44H2,1-2H3,(H,59,60,61);/q;+1/p-1/b49-45+,50-46+;
InChIKeyGKVCPUCQWOKTMS-QJZDUYRUSA-M
MW937.44 g/mol
LogP15.36
Rot. Bonds47

About sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate

sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate (PubChem CID 101309803) has the molecular formula C56H97NaO7S and a molecular weight of 937.44 g/mol. Its IUPAC name is sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate
PubChem CID101309803
Molecular FormulaC56H97NaO7S
Molecular Weight937.44 g/mol
Exact Mass936.69
IUPAC Namesodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCC/C=C/OC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O/C=C/CCCCCCCCCCCCCCCCCCCCCC.[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;/h45-51H,3-44H2,1-2H3,(H,59,60,61);/q;+1/p-1/b49-45+,50-46+;
InChIKeyGKVCPUCQWOKTMS-QJZDUYRUSA-M
XLogP15.36
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 ≤ 515.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate
CID 101308489
calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate)
CID 101308805
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
sodium 3,4-bis[[(E)-henicos-14-enoxy]carbonyl]benzenesulfonate
CID 101309319
potassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate
CID 101308534
potassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate
CID 101308323
calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate)
CID 101309236
calcium bis(3,4-bis[[(E)-nonadec-12-enoxy]carbonyl]benzenesulfonate)
CID 101309094
potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
CID 101309530
sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate
CID 101309839

Frequently Asked Questions

What is the IUPAC name of sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate (CID 101309803) is sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate is CCCCCCCCCCCCCCCCCCCCCC/C=C/OC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O/C=C/CCCCCCCCCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate?
The InChIKey is GKVCPUCQWOKTMS-QJZDUYRUSA-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;/h45-51H,3-44H2,1-2H3,(H,59,60,61);/q;+1/p-1/b49-45+,50-46+;.
What are the key properties of sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate?
sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate has a molecular weight of 937.44 g/mol, XLogP of 15.36, 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-1-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101309803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).