sodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate

C36H57NaO7S — CID 101308405

IUPACsodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate
SMILESC/C=C/CCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCC/C=C/C.[Na+]
InChIInChI=1S/C36H58O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-42-35(37)33-28-27-32(44(39,40)41)31-34(33)36(38)43-30-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-6,27-28,31H,7-26,29-30H2,1-2H3,(H,39,40,41);/q;+1/p-1/b5-3+,6-4+;
InChIKeyIPKNJZAYPIYKDW-WEUBHIEESA-M
MW656.90 g/mol
LogP6.86
Rot. Bonds27

About sodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate

sodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308405) has the molecular formula C36H57NaO7S and a molecular weight of 656.90 g/mol. Its IUPAC name is sodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate
PubChem CID101308405
Molecular FormulaC36H57NaO7S
Molecular Weight656.90 g/mol
Exact Mass656.37
IUPAC Namesodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate
SMILESC/C=C/CCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCC/C=C/C.[Na+]
InChIInChI=1S/C36H58O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-42-35(37)33-28-27-32(44(39,40)41)31-34(33)36(38)43-30-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-6,27-28,31H,7-26,29-30H2,1-2H3,(H,39,40,41);/q;+1/p-1/b5-3+,6-4+;
InChIKeyIPKNJZAYPIYKDW-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

potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate
CID 101307941
potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate
CID 101309893
potassium 3,4-bis[[(E)-octadec-16-enoxy]carbonyl]benzenesulfonate
CID 101308921
sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate
CID 101308301
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)-dodec-6-enoxy]carbonyl]benzenesulfonate
CID 101308205
sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate
CID 101309839
sodium 3,4-bis[[(E)-dodec-8-enoxy]carbonyl]benzenesulfonate
CID 101308209
sodium 3,4-bis[[(E)-henicos-14-enoxy]carbonyl]benzenesulfonate
CID 101309319
3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid
CID 101309846
potassium 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonate
CID 101309056

Frequently Asked Questions

What is the IUPAC name of sodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of sodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate (CID 101308405) is sodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for sodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for sodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate is C/C=C/CCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCC/C=C/C.[Na+].
What is the InChIKey of sodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate?
The InChIKey is IPKNJZAYPIYKDW-WEUBHIEESA-M. The full InChI is InChI=1S/C36H58O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-42-35(37)33-28-27-32(44(39,40)41)31-34(33)36(38)43-30-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-6,27-28,31H,7-26,29-30H2,1-2H3,(H,39,40,41);/q;+1/p-1/b5-3+,6-4+;.
What are the key properties of sodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate?
sodium 3,4-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 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).