3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid

C56H98O7S — CID 101309846

IUPAC3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid
SMILESC/C=C/CCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCCCCCCCCCCCCCC/C=C/C
InChIInChI=1S/C56H98O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-62-55(57)53-48-47-52(64(59,60)61)51-54(53)56(58)63-50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-6,47-48,51H,7-46,49-50H2,1-2H3,(H,59,60,61)/b5-3+,6-4+
InChIKeyOYEIZMCESUAQGV-GGWOSOGESA-N
MW915.46 g/mol
LogP18.00
Rot. Bonds47

About 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid

3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid (PubChem CID 101309846) has the molecular formula C56H98O7S and a molecular weight of 915.46 g/mol. Its IUPAC name is 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid
PubChem CID101309846
Molecular FormulaC56H98O7S
Molecular Weight915.46 g/mol
Exact Mass914.70
IUPAC Name3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid
SMILESC/C=C/CCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCCCCCCCCCCCCCC/C=C/C
InChIInChI=1S/C56H98O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-62-55(57)53-48-47-52(64(59,60)61)51-54(53)56(58)63-50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-6,47-48,51H,7-46,49-50H2,1-2H3,(H,59,60,61)/b5-3+,6-4+
InChIKeyOYEIZMCESUAQGV-GGWOSOGESA-N
XLogP18.00
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.46
LogP ≤ 518.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

potassium 3,4-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate
CID 101307941
3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309840
3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid
CID 101308206
3,4-bis[[(E)-henicos-17-enoxy]carbonyl]benzenesulfonic acid
CID 101309326
potassium 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate
CID 101309893
sodium 3,4-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate
CID 101308405
potassium 3,4-bis[[(E)-octadec-16-enoxy]carbonyl]benzenesulfonate
CID 101308921
3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid
CID 101309012
3,4-bis[[(E)-tetracos-17-enoxy]carbonyl]benzenesulfonic acid
CID 101309836
3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid
CID 101309164
3,4-bis[[(E)-henicos-4-enoxy]carbonyl]benzenesulfonic acid
CID 101309300
3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid
CID 101309332

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid (CID 101309846) is 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid is C/C=C/CCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCCCCCCCCCCCCCC/C=C/C.
What is the InChIKey of 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid?
The InChIKey is OYEIZMCESUAQGV-GGWOSOGESA-N. The full InChI is InChI=1S/C56H98O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-62-55(57)53-48-47-52(64(59,60)61)51-54(53)56(58)63-50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-6,47-48,51H,7-46,49-50H2,1-2H3,(H,59,60,61)/b5-3+,6-4+.
What are the key properties of 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid?
3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid has a molecular weight of 915.46 g/mol, XLogP of 18.00, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 101309846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).