sodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate

C36H57NaO7S — CID 101308379

IUPACsodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate
SMILESC/C=C/CCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCC/C=C/C.[Na+]
InChIInChI=1S/C36H58O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-42-35(37)32-28-27-29-33(44(39,40)41)34(32)36(38)43-31-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-6,27-29H,7-26,30-31H2,1-2H3,(H,39,40,41);/q;+1/p-1/b5-3+,6-4+;
InChIKeyRQAKHKQSNLPUOS-WEUBHIEESA-M
MW656.90 g/mol
LogP6.86
Rot. Bonds27

About sodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate

sodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308379) has the molecular formula C36H57NaO7S and a molecular weight of 656.90 g/mol. Its IUPAC name is sodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate
PubChem CID101308379
Molecular FormulaC36H57NaO7S
Molecular Weight656.90 g/mol
Exact Mass656.37
IUPAC Namesodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate
SMILESC/C=C/CCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCC/C=C/C.[Na+]
InChIInChI=1S/C36H58O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-42-35(37)32-28-27-29-33(44(39,40)41)34(32)36(38)43-31-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-6,27-29H,7-26,30-31H2,1-2H3,(H,39,40,41);/q;+1/p-1/b5-3+,6-4+;
InChIKeyRQAKHKQSNLPUOS-WEUBHIEESA-M
XLogP6.86
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.90
LogP ≤ 56.86
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)-tetracos-22-enoxy]carbonyl]benzenesulfonate
CID 101309799
potassium 2,3-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate
CID 101307934
potassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate
CID 101308646
sodium 2,3-bis[[(E)-dodec-5-enoxy]carbonyl]benzenesulfonate
CID 101308181
sodium 2,3-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate
CID 101308595
sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate
CID 101309115
sodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate
CID 101308275
sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate
CID 101309783
2,3-bis[[(E)-octadec-16-enoxy]carbonyl]benzenesulfonic acid
CID 101308852
2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309290
calcium bis(2,3-bis[[(E)-octadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308928
calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate)
CID 101308342

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of sodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate (CID 101308379) is sodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for sodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for sodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate is C/C=C/CCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCC/C=C/C.[Na+].
What is the InChIKey of sodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate?
The InChIKey is RQAKHKQSNLPUOS-WEUBHIEESA-M. The full InChI is InChI=1S/C36H58O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-42-35(37)32-28-27-29-33(44(39,40)41)34(32)36(38)43-31-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-6,27-29H,7-26,30-31H2,1-2H3,(H,39,40,41);/q;+1/p-1/b5-3+,6-4+;.
What are the key properties of sodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate?
sodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate has a molecular weight of 656.90 g/mol, XLogP of 6.86, 27 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)-tetradec-12-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).