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

C34H53NaO7S — CID 101308275

IUPACsodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate
SMILESCCCC/C=C/CCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCC/C=C/CCCC.[Na+]
InChIInChI=1S/C34H54O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-28-40-33(35)30-26-25-27-31(42(37,38)39)32(30)34(36)41-29-24-22-20-18-16-14-12-10-8-6-4-2;/h9-12,25-27H,3-8,13-24,28-29H2,1-2H3,(H,37,38,39);/q;+1/p-1/b11-9+,12-10+;
InChIKeyDHQFKNNQEPLANG-NVUWAARKSA-M
MW628.85 g/mol
LogP6.08
Rot. Bonds25

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

sodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308275) has the molecular formula C34H53NaO7S and a molecular weight of 628.85 g/mol. Its IUPAC name is sodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate
PubChem CID101308275
Molecular FormulaC34H53NaO7S
Molecular Weight628.85 g/mol
Exact Mass628.34
IUPAC Namesodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate
SMILESCCCC/C=C/CCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCC/C=C/CCCC.[Na+]
InChIInChI=1S/C34H54O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-28-40-33(35)30-26-25-27-31(42(37,38)39)32(30)34(36)41-29-24-22-20-18-16-14-12-10-8-6-4-2;/h9-12,25-27H,3-8,13-24,28-29H2,1-2H3,(H,37,38,39);/q;+1/p-1/b11-9+,12-10+;
InChIKeyDHQFKNNQEPLANG-NVUWAARKSA-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 2,3-bis[[(E)-dodec-5-enoxy]carbonyl]benzenesulfonate
CID 101308181
calcium bis(2,3-bis[[(E)-docos-17-enoxy]carbonyl]benzenesulfonate)
CID 101309555
sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate
CID 101309115
calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate)
CID 101309078
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
sodium 2,3-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate
CID 101308595
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)-tridec-8-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of sodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate (CID 101308275) is sodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for sodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for sodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate is CCCC/C=C/CCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCC/C=C/CCCC.[Na+].
What is the InChIKey of sodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate?
The InChIKey is DHQFKNNQEPLANG-NVUWAARKSA-M. The full InChI is InChI=1S/C34H54O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-28-40-33(35)30-26-25-27-31(42(37,38)39)32(30)34(36)41-29-24-22-20-18-16-14-12-10-8-6-4-2;/h9-12,25-27H,3-8,13-24,28-29H2,1-2H3,(H,37,38,39);/q;+1/p-1/b11-9+,12-10+;.
What are the key properties of sodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate?
sodium 2,3-bis[[(E)-tridec-8-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 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).