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

C54H93NaO7S — CID 101309641

IUPACsodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCC/C=C/CCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C54H94O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-60-53(55)51-46-45-50(62(57,58)59)49-52(51)54(56)61-48-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-30,45-46,49H,3-26,31-44,47-48H2,1-2H3,(H,57,58,59);/q;+1/p-1/b29-27+,30-28+;
InChIKeyRVUQGJPVHZJBFK-MANJTEISSA-M
MW909.39 g/mol
LogP13.88
Rot. Bonds45

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

sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate (PubChem CID 101309641) has the molecular formula C54H93NaO7S and a molecular weight of 909.39 g/mol. Its IUPAC name is sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
PubChem CID101309641
Molecular FormulaC54H93NaO7S
Molecular Weight909.39 g/mol
Exact Mass908.65
IUPAC Namesodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCC/C=C/CCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C54H94O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-60-53(55)51-46-45-50(62(57,58)59)49-52(51)54(56)61-48-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-30,45-46,49H,3-26,31-44,47-48H2,1-2H3,(H,57,58,59);/q;+1/p-1/b29-27+,30-28+;
InChIKeyRVUQGJPVHZJBFK-MANJTEISSA-M
XLogP13.88
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.39
LogP ≤ 513.88
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-6-enoxy]carbonyl]benzenesulfonate
CID 101308205
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)-tricos-9-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate (CID 101309641) is sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate is CCCCCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCC/C=C/CCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate?
The InChIKey is RVUQGJPVHZJBFK-MANJTEISSA-M. The full InChI is InChI=1S/C54H94O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-60-53(55)51-46-45-50(62(57,58)59)49-52(51)54(56)61-48-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-30,45-46,49H,3-26,31-44,47-48H2,1-2H3,(H,57,58,59);/q;+1/p-1/b29-27+,30-28+;.
What are the key properties of sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate?
sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate has a molecular weight of 909.39 g/mol, XLogP of 13.88, 45 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)-tricos-9-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101309641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).