3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid

C48H82O7S — CID 101309164

IUPAC3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCC/C=C/CCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCCCCC/C=C/CCCCCC
InChIInChI=1S/C48H82O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-54-47(49)45-40-39-44(56(51,52)53)43-46(45)48(50)55-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,39-40,43H,3-12,17-38,41-42H2,1-2H3,(H,51,52,53)/b15-13+,16-14+
InChIKeyBJMRUXQNHXOEKS-WXUKJITCSA-N
MW803.24 g/mol
LogP14.88
Rot. Bonds39

About 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid

3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid (PubChem CID 101309164) has the molecular formula C48H82O7S and a molecular weight of 803.24 g/mol. Its IUPAC name is 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid
PubChem CID101309164
Molecular FormulaC48H82O7S
Molecular Weight803.24 g/mol
Exact Mass802.58
IUPAC Name3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCC/C=C/CCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCCCCC/C=C/CCCCCC
InChIInChI=1S/C48H82O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-54-47(49)45-40-39-44(56(51,52)53)43-46(45)48(50)55-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,39-40,43H,3-12,17-38,41-42H2,1-2H3,(H,51,52,53)/b15-13+,16-14+
InChIKeyBJMRUXQNHXOEKS-WXUKJITCSA-N
XLogP14.88
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.24
LogP ≤ 514.88
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

3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid
CID 101308206
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)-tetracos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309840
3,4-bis[[(E)-henicos-4-enoxy]carbonyl]benzenesulfonic acid
CID 101309300
3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid
CID 101308608
3,4-bis[[(E)-dodec-3-enoxy]carbonyl]benzenesulfonic acid
CID 101308200
3,4-bis[[(E)-henicos-17-enoxy]carbonyl]benzenesulfonic acid
CID 101309326
3,4-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 22078096
3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid
CID 101309458
potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
CID 101309530
sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate
CID 101308737

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid (CID 101309164) is 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid is CCCCCC/C=C/CCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCCCCC/C=C/CCCCCC.
What is the InChIKey of 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid?
The InChIKey is BJMRUXQNHXOEKS-WXUKJITCSA-N. The full InChI is InChI=1S/C48H82O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-54-47(49)45-40-39-44(56(51,52)53)43-46(45)48(50)55-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,39-40,43H,3-12,17-38,41-42H2,1-2H3,(H,51,52,53)/b15-13+,16-14+.
What are the key properties of 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid?
3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid has a molecular weight of 803.24 g/mol, XLogP of 14.88, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 101309164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).