sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate

C34H53NaO7S — CID 101308301

IUPACsodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate
SMILESCCC/C=C/CCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCC/C=C/CCC.[Na+]
InChIInChI=1S/C34H54O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-27-40-33(35)31-26-25-30(42(37,38)39)29-32(31)34(36)41-28-24-22-20-18-16-14-12-10-8-6-4-2;/h7-10,25-26,29H,3-6,11-24,27-28H2,1-2H3,(H,37,38,39);/q;+1/p-1/b9-7+,10-8+;
InChIKeyBZDFWYCKTKUGCA-CXDVKTACSA-M
MW628.85 g/mol
LogP6.08
Rot. Bonds25

About sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate

sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308301) has the molecular formula C34H53NaO7S and a molecular weight of 628.85 g/mol. Its IUPAC name is sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate
PubChem CID101308301
Molecular FormulaC34H53NaO7S
Molecular Weight628.85 g/mol
Exact Mass628.34
IUPAC Namesodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate
SMILESCCC/C=C/CCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCC/C=C/CCC.[Na+]
InChIInChI=1S/C34H54O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-27-40-33(35)31-26-25-30(42(37,38)39)29-32(31)34(36)41-28-24-22-20-18-16-14-12-10-8-6-4-2;/h7-10,25-26,29H,3-6,11-24,27-28H2,1-2H3,(H,37,38,39);/q;+1/p-1/b9-7+,10-8+;
InChIKeyBZDFWYCKTKUGCA-CXDVKTACSA-M
XLogP6.08
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.85
LogP ≤ 56.08
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 3,4-bis[[(E)-dodec-8-enoxy]carbonyl]benzenesulfonate
CID 101308209
potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate
CID 101308659
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)-tetracos-19-enoxy]carbonyl]benzenesulfonate
CID 101309839
sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate
CID 101308205
sodium 3,4-bis[[(E)-henicos-14-enoxy]carbonyl]benzenesulfonate
CID 101309319
calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)
CID 101309935
potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
CID 101309530
calcium bis(3,4-bis[[(E)-docos-17-enoxy]carbonyl]benzenesulfonate)
CID 101309576
calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309568
calcium bis(3,4-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate)
CID 101309931

Frequently Asked Questions

What is the IUPAC name of sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate (CID 101308301) is sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate is CCC/C=C/CCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCC/C=C/CCC.[Na+].
What is the InChIKey of sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate?
The InChIKey is BZDFWYCKTKUGCA-CXDVKTACSA-M. The full InChI is InChI=1S/C34H54O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-27-40-33(35)31-26-25-30(42(37,38)39)29-32(31)34(36)41-28-24-22-20-18-16-14-12-10-8-6-4-2;/h7-10,25-26,29H,3-6,11-24,27-28H2,1-2H3,(H,37,38,39);/q;+1/p-1/b9-7+,10-8+;.
What are the key properties of sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate?
sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate has a molecular weight of 628.85 g/mol, XLogP of 6.08, 25 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)-tridec-9-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).