sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate

C32H49NaO7S — CID 101308205

IUPACsodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate
SMILESCCCCC/C=C/CCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCC/C=C/CCCCC.[Na+]
InChIInChI=1S/C32H50O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-25-38-31(33)29-24-23-28(40(35,36)37)27-30(29)32(34)39-26-22-20-18-16-14-12-10-8-6-4-2;/h11-14,23-24,27H,3-10,15-22,25-26H2,1-2H3,(H,35,36,37);/q;+1/p-1/b13-11+,14-12+;
InChIKeyIWAWVYTUYHHGNU-JZOPPWQGSA-M
MW600.79 g/mol
LogP5.30
Rot. Bonds23

About sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate

sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308205) has the molecular formula C32H49NaO7S and a molecular weight of 600.79 g/mol. Its IUPAC name is sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate
PubChem CID101308205
Molecular FormulaC32H49NaO7S
Molecular Weight600.79 g/mol
Exact Mass600.31
IUPAC Namesodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate
SMILESCCCCC/C=C/CCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCC/C=C/CCCCC.[Na+]
InChIInChI=1S/C32H50O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-25-38-31(33)29-24-23-28(40(35,36)37)27-30(29)32(34)39-26-22-20-18-16-14-12-10-8-6-4-2;/h11-14,23-24,27H,3-10,15-22,25-26H2,1-2H3,(H,35,36,37);/q;+1/p-1/b13-11+,14-12+;
InChIKeyIWAWVYTUYHHGNU-JZOPPWQGSA-M
XLogP5.30
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 55.30
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)-tricos-9-enoxy]carbonyl]benzenesulfonate
CID 101309641
sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate
CID 101308737
sodium 3,4-bis[[(E)-henicos-14-enoxy]carbonyl]benzenesulfonate
CID 101309319
potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
CID 101309530
sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate
CID 101309839
potassium 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonate
CID 101309056
calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309568
calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)
CID 101309935
potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate
CID 101309207
calcium bis(3,4-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate)
CID 101309931
potassium 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonate
CID 101309208
calcium bis(3,4-bis[[(E)-tetradec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308453

Frequently Asked Questions

What is the IUPAC name of sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate (CID 101308205) is sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate is CCCCC/C=C/CCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCC/C=C/CCCCC.[Na+].
What is the InChIKey of sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate?
The InChIKey is IWAWVYTUYHHGNU-JZOPPWQGSA-M. The full InChI is InChI=1S/C32H50O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-25-38-31(33)29-24-23-28(40(35,36)37)27-30(29)32(34)39-26-22-20-18-16-14-12-10-8-6-4-2;/h11-14,23-24,27H,3-10,15-22,25-26H2,1-2H3,(H,35,36,37);/q;+1/p-1/b13-11+,14-12+;.
What are the key properties of sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate?
sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate has a molecular weight of 600.79 g/mol, XLogP of 5.30, 23 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)-dodec-6-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).