sodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate

C44H73NaO7S — CID 101308887

IUPACsodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate
SMILESC=CCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCC=C.[Na+]
InChIInChI=1S/C44H74O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-50-43(45)41-36-35-40(52(47,48)49)39-42(41)44(46)51-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-4,35-36,39H,1-2,5-34,37-38H2,(H,47,48,49);/q;+1/p-1
InChIKeyKCUQOVJZYJBIBT-UHFFFAOYSA-M
MW769.12 g/mol
LogP9.98
Rot. Bonds37

About sodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate

sodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate (PubChem CID 101308887) has the molecular formula C44H73NaO7S and a molecular weight of 769.12 g/mol. Its IUPAC name is sodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate
PubChem CID101308887
Molecular FormulaC44H73NaO7S
Molecular Weight769.12 g/mol
Exact Mass768.50
IUPAC Namesodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate
SMILESC=CCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCC=C.[Na+]
InChIInChI=1S/C44H74O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-50-43(45)41-36-35-40(52(47,48)49)39-42(41)44(46)51-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-4,35-36,39H,1-2,5-34,37-38H2,(H,47,48,49);/q;+1/p-1
InChIKeyKCUQOVJZYJBIBT-UHFFFAOYSA-M
XLogP9.98
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.12
LogP ≤ 59.98
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

3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid
CID 101309332
sodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate
CID 101308405
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)-tridec-9-enoxy]carbonyl]benzenesulfonate
CID 101308301
sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate
CID 101309839
sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate
CID 101308737
sodium 3,4-bis[[(E)-dodec-8-enoxy]carbonyl]benzenesulfonate
CID 101308209
sodium 3,4-bis[[(E)-henicos-14-enoxy]carbonyl]benzenesulfonate
CID 101309319
potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate
CID 101307941
potassium 3,4-bis[[(E)-octadec-16-enoxy]carbonyl]benzenesulfonate
CID 101308921
potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate
CID 101309893

Frequently Asked Questions

What is the IUPAC name of sodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate?
The IUPAC name of sodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate (CID 101308887) is sodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate.
What is the SMILES notation for sodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate?
The canonical SMILES for sodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate is C=CCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCC=C.[Na+].
What is the InChIKey of sodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate?
The InChIKey is KCUQOVJZYJBIBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H74O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-50-43(45)41-36-35-40(52(47,48)49)39-42(41)44(46)51-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-4,35-36,39H,1-2,5-34,37-38H2,(H,47,48,49);/q;+1/p-1.
What are the key properties of sodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate?
sodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate has a molecular weight of 769.12 g/mol, XLogP of 9.98, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4-bis(octadec-17-enoxycarbonyl)benzenesulfonate is sourced from PubChem (CID 101308887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).