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

C44H73NaO7S — CID 101308825

IUPACsodium 2,3-bis[[(E)-octadec-3-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCCCCCC/C=C/CCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCC/C=C/CCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C44H74O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-50-43(45)40-36-35-37-41(52(47,48)49)42(40)44(46)51-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-32,35-37H,3-28,33-34,38-39H2,1-2H3,(H,47,48,49);/q;+1/p-1/b31-29+,32-30+;
InChIKeyWEYBBRRUVHWPJD-JPGNHJAOSA-M
MW769.12 g/mol
LogP9.98
Rot. Bonds35

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

sodium 2,3-bis[[(E)-octadec-3-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308825) has the molecular formula C44H73NaO7S and a molecular weight of 769.12 g/mol. Its IUPAC name is sodium 2,3-bis[[(E)-octadec-3-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2,3-bis[[(E)-octadec-3-enoxy]carbonyl]benzenesulfonate
PubChem CID101308825
Molecular FormulaC44H73NaO7S
Molecular Weight769.12 g/mol
Exact Mass768.50
IUPAC Namesodium 2,3-bis[[(E)-octadec-3-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCCCCCC/C=C/CCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCC/C=C/CCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C44H74O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-50-43(45)40-36-35-37-41(52(47,48)49)42(40)44(46)51-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-32,35-37H,3-28,33-34,38-39H2,1-2H3,(H,47,48,49);/q;+1/p-1/b31-29+,32-30+;
InChIKeyWEYBBRRUVHWPJD-JPGNHJAOSA-M
XLogP9.98
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.12
LogP ≤ 59.98
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
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
potassium 2,3-bis[[(E)-hexadec-4-enoxy]carbonyl]benzenesulfonate
CID 101308636
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)-docos-4-enoxy]carbonyl]benzenesulfonate)
CID 101309542
calcium bis(2,3-bis[[(E)-octadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308928
calcium bis(2,3-bis[[(E)-octadec-4-enoxy]carbonyl]benzenesulfonate)
CID 101308926
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

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-bis[[(E)-octadec-3-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of sodium 2,3-bis[[(E)-octadec-3-enoxy]carbonyl]benzenesulfonate (CID 101308825) is sodium 2,3-bis[[(E)-octadec-3-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for sodium 2,3-bis[[(E)-octadec-3-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for sodium 2,3-bis[[(E)-octadec-3-enoxy]carbonyl]benzenesulfonate is CCCCCCCCCCCCCC/C=C/CCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCC/C=C/CCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 2,3-bis[[(E)-octadec-3-enoxy]carbonyl]benzenesulfonate?
The InChIKey is WEYBBRRUVHWPJD-JPGNHJAOSA-M. The full InChI is InChI=1S/C44H74O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-50-43(45)40-36-35-37-41(52(47,48)49)42(40)44(46)51-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-32,35-37H,3-28,33-34,38-39H2,1-2H3,(H,47,48,49);/q;+1/p-1/b31-29+,32-30+;.
What are the key properties of sodium 2,3-bis[[(E)-octadec-3-enoxy]carbonyl]benzenesulfonate?
sodium 2,3-bis[[(E)-octadec-3-enoxy]carbonyl]benzenesulfonate has a molecular weight of 769.12 g/mol, XLogP of 9.98, 35 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)-octadec-3-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).