sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate

C56H97NaO7S — CID 101309783

IUPACsodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCC/C=C/CCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCCCC/C=C/CCCCCCCCC.[Na+]
InChIInChI=1S/C56H98O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50-62-55(57)52-48-47-49-53(64(59,60)61)54(52)56(58)63-51-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h19-22,47-49H,3-18,23-46,50-51H2,1-2H3,(H,59,60,61);/q;+1/p-1/b21-19+,22-20+;
InChIKeyMULGRTILRHMXFA-ULQNKYRSSA-M
MW937.44 g/mol
LogP14.66
Rot. Bonds47

About sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate

sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate (PubChem CID 101309783) has the molecular formula C56H97NaO7S and a molecular weight of 937.44 g/mol. Its IUPAC name is sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate
PubChem CID101309783
Molecular FormulaC56H97NaO7S
Molecular Weight937.44 g/mol
Exact Mass936.69
IUPAC Namesodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCC/C=C/CCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCCCC/C=C/CCCCCCCCC.[Na+]
InChIInChI=1S/C56H98O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50-62-55(57)52-48-47-49-53(64(59,60)61)54(52)56(58)63-51-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h19-22,47-49H,3-18,23-46,50-51H2,1-2H3,(H,59,60,61);/q;+1/p-1/b21-19+,22-20+;
InChIKeyMULGRTILRHMXFA-ULQNKYRSSA-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 2,3-bis[[(E)-dodec-5-enoxy]carbonyl]benzenesulfonate
CID 101308181
sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate
CID 101309115
calcium bis(2,3-bis[[(E)-pentadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308550
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
calcium bis(2,3-bis[[(E)-octadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308928
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)-icos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309223
sodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate
CID 101308275
calcium bis(2,3-bis[[(E)-docos-11-enoxy]carbonyl]benzenesulfonate)
CID 101309549
potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate
CID 101308314

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate (CID 101309783) is sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate is CCCCCCCCC/C=C/CCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCCCC/C=C/CCCCCCCCC.[Na+].
What is the InChIKey of sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate?
The InChIKey is MULGRTILRHMXFA-ULQNKYRSSA-M. The full InChI is InChI=1S/C56H98O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50-62-55(57)52-48-47-49-53(64(59,60)61)54(52)56(58)63-51-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h19-22,47-49H,3-18,23-46,50-51H2,1-2H3,(H,59,60,61);/q;+1/p-1/b21-19+,22-20+;.
What are the key properties of sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate?
sodium 2,3-bis[[(E)-tetracos-14-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 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101309783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).