sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate

C42H69NaO7S — CID 101308737

IUPACsodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCC/C=C/CCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCC/C=C/CCCCCCCCC.[Na+]
InChIInChI=1S/C42H70O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-48-41(43)39-34-33-38(50(45,46)47)37-40(39)42(44)49-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h19-22,33-34,37H,3-18,23-32,35-36H2,1-2H3,(H,45,46,47);/q;+1/p-1/b21-19+,22-20+;
InChIKeyXSPJTSPLDQVJSM-ULQNKYRSSA-M
MW741.06 g/mol
LogP9.20
Rot. Bonds33

About sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate

sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308737) has the molecular formula C42H69NaO7S and a molecular weight of 741.06 g/mol. Its IUPAC name is sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate
PubChem CID101308737
Molecular FormulaC42H69NaO7S
Molecular Weight741.06 g/mol
Exact Mass740.47
IUPAC Namesodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCC/C=C/CCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCC/C=C/CCCCCCCCC.[Na+]
InChIInChI=1S/C42H70O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-48-41(43)39-34-33-38(50(45,46)47)37-40(39)42(44)49-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h19-22,33-34,37H,3-18,23-32,35-36H2,1-2H3,(H,45,46,47);/q;+1/p-1/b21-19+,22-20+;
InChIKeyXSPJTSPLDQVJSM-ULQNKYRSSA-M
XLogP9.20
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.06
LogP ≤ 59.20
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'}

Analyze sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate with MolForge

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Related Compounds

sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate
CID 101308205
sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
CID 101309641
sodium 3,4-bis[[(E)-henicos-14-enoxy]carbonyl]benzenesulfonate
CID 101309319
potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
CID 101309530
calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)
CID 101309935
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
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)-heptadec-7-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate (CID 101308737) is sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate is CCCCCCCCC/C=C/CCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCC/C=C/CCCCCCCCC.[Na+].
What is the InChIKey of sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate?
The InChIKey is XSPJTSPLDQVJSM-ULQNKYRSSA-M. The full InChI is InChI=1S/C42H70O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-48-41(43)39-34-33-38(50(45,46)47)37-40(39)42(44)49-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h19-22,33-34,37H,3-18,23-32,35-36H2,1-2H3,(H,45,46,47);/q;+1/p-1/b21-19+,22-20+;.
What are the key properties of sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate?
sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate has a molecular weight of 741.06 g/mol, XLogP of 9.20, 33 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)-heptadec-7-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).