3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid

C52H90O7S — CID 101309458

IUPAC3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC/C=C/COC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OC/C=C/CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H90O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-58-51(53)49-44-43-48(60(55,56)57)47-50(49)52(54)59-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-44,47H,3-38,45-46H2,1-2H3,(H,55,56,57)/b41-39+,42-40+
InChIKeyNBPBJOOVKSMJLJ-LMXNTIJMSA-N
MW859.35 g/mol
LogP16.44
Rot. Bonds43

About 3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid

3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid (PubChem CID 101309458) has the molecular formula C52H90O7S and a molecular weight of 859.35 g/mol. Its IUPAC name is 3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid
PubChem CID101309458
Molecular FormulaC52H90O7S
Molecular Weight859.35 g/mol
Exact Mass858.64
IUPAC Name3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC/C=C/COC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OC/C=C/CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H90O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-58-51(53)49-44-43-48(60(55,56)57)47-50(49)52(54)59-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-44,47H,3-38,45-46H2,1-2H3,(H,55,56,57)/b41-39+,42-40+
InChIKeyNBPBJOOVKSMJLJ-LMXNTIJMSA-N
XLogP16.44
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.35
LogP ≤ 516.44
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)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid
CID 101308608
3,4-bis[[(E)-dodec-3-enoxy]carbonyl]benzenesulfonic acid
CID 101308200
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
potassium 3,4-bis[[(E)-hexadec-2-enoxy]carbonyl]benzenesulfonate
CID 101308649
3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309840
3,4-bis[[(E)-henicos-17-enoxy]carbonyl]benzenesulfonic acid
CID 101309326
3,4-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 22078096
potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
CID 101309530

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid (CID 101309458) is 3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid is CCCCCCCCCCCCCCCCCCC/C=C/COC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OC/C=C/CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid?
The InChIKey is NBPBJOOVKSMJLJ-LMXNTIJMSA-N. The full InChI is InChI=1S/C52H90O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-58-51(53)49-44-43-48(60(55,56)57)47-50(49)52(54)59-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-44,47H,3-38,45-46H2,1-2H3,(H,55,56,57)/b41-39+,42-40+.
What are the key properties of 3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid?
3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid has a molecular weight of 859.35 g/mol, XLogP of 16.44, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 101309458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).