sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate

C48H81NaO7S — CID 101309115

IUPACsodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCCC/C=C/CCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCC/C=C/CCCCCCCCCCC.[Na+]
InChIInChI=1S/C48H82O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-54-47(49)44-40-39-41-45(56(51,52)53)46(44)48(50)55-43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h23-26,39-41H,3-22,27-38,42-43H2,1-2H3,(H,51,52,53);/q;+1/p-1/b25-23+,26-24+;
InChIKeyFTOBPWKSBNJWOI-MVAKMUFYSA-M
MW825.23 g/mol
LogP11.54
Rot. Bonds39

About sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate

sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate (PubChem CID 101309115) has the molecular formula C48H81NaO7S and a molecular weight of 825.23 g/mol. Its IUPAC name is sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate
PubChem CID101309115
Molecular FormulaC48H81NaO7S
Molecular Weight825.23 g/mol
Exact Mass824.56
IUPAC Namesodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCCC/C=C/CCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCC/C=C/CCCCCCCCCCC.[Na+]
InChIInChI=1S/C48H82O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-54-47(49)44-40-39-41-45(56(51,52)53)46(44)48(50)55-43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h23-26,39-41H,3-22,27-38,42-43H2,1-2H3,(H,51,52,53);/q;+1/p-1/b25-23+,26-24+;
InChIKeyFTOBPWKSBNJWOI-MVAKMUFYSA-M
XLogP11.54
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.23
LogP ≤ 511.54
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)-tetracos-14-enoxy]carbonyl]benzenesulfonate
CID 101309783
calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309223
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
calcium bis(2,3-bis[[(E)-pentadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308550
potassium 2,3-bis[[(E)-hexadec-6-enoxy]carbonyl]benzenesulfonate
CID 101308638
potassium 2,3-bis[[(E)-octadec-5-enoxy]carbonyl]benzenesulfonate
CID 101308893
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)-icos-8-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate (CID 101309115) is sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate is CCCCCCCCCCC/C=C/CCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCC/C=C/CCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate?
The InChIKey is FTOBPWKSBNJWOI-MVAKMUFYSA-M. The full InChI is InChI=1S/C48H82O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-54-47(49)44-40-39-41-45(56(51,52)53)46(44)48(50)55-43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h23-26,39-41H,3-22,27-38,42-43H2,1-2H3,(H,51,52,53);/q;+1/p-1/b25-23+,26-24+;.
What are the key properties of sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate?
sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate has a molecular weight of 825.23 g/mol, XLogP of 11.54, 39 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)-icos-8-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101309115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).