2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid

C56H98O7S — CID 101309788

IUPAC2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCC/C=C/CCCCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCCCCCCCCCCCCC/C=C/CCCCCCC
InChIInChI=1S/C56H98O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50-62-55(57)52-48-47-49-53(64(59,60)61)54(52)56(58)63-51-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,47-49H,3-14,19-46,50-51H2,1-2H3,(H,59,60,61)/b17-15+,18-16+
InChIKeyXVSMTTSBSIARQG-YTEMWHBBSA-N
MW915.46 g/mol
LogP18.00
Rot. Bonds47

About 2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid

2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid (PubChem CID 101309788) has the molecular formula C56H98O7S and a molecular weight of 915.46 g/mol. Its IUPAC name is 2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid
PubChem CID101309788
Molecular FormulaC56H98O7S
Molecular Weight915.46 g/mol
Exact Mass914.70
IUPAC Name2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCC/C=C/CCCCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCCCCCCCCCCCCC/C=C/CCCCCCC
InChIInChI=1S/C56H98O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50-62-55(57)52-48-47-49-53(64(59,60)61)54(52)56(58)63-51-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,47-49H,3-14,19-46,50-51H2,1-2H3,(H,59,60,61)/b17-15+,18-16+
InChIKeyXVSMTTSBSIARQG-YTEMWHBBSA-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

2,3-bis[[(E)-tetracos-6-enoxy]carbonyl]benzenesulfonic acid
CID 101309768
2,3-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid
CID 101308976
2,3-bis[[(E)-octadec-8-enoxy]carbonyl]benzenesulfonic acid
CID 101308836
2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid
CID 101308840
2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 154331341
2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid
CID 101308696
2,3-bis[[(E)-octadec-16-enoxy]carbonyl]benzenesulfonic acid
CID 101308852
2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309290
sodium 2,3-bis[[(E)-dodec-5-enoxy]carbonyl]benzenesulfonate
CID 101308181
calcium bis(2,3-bis[[(E)-docos-11-enoxy]carbonyl]benzenesulfonate)
CID 101309549
calcium bis(2,3-bis[[(E)-octadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308928
sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate
CID 101309115

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid (CID 101309788) is 2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid is CCCCCCC/C=C/CCCCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCCCCCCCCCCCCC/C=C/CCCCCCC.
What is the InChIKey of 2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid?
The InChIKey is XVSMTTSBSIARQG-YTEMWHBBSA-N. The full InChI is InChI=1S/C56H98O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50-62-55(57)52-48-47-49-53(64(59,60)61)54(52)56(58)63-51-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,47-49H,3-14,19-46,50-51H2,1-2H3,(H,59,60,61)/b17-15+,18-16+.
What are the key properties of 2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid?
2,3-bis[[(E)-tetracos-16-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 2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 101309788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).