3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid

C32H50O7S — CID 101308206

IUPAC3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCC/C=C/CCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCC/C=C/CCCCC
InChIInChI=1S/C32H50O7S/c1-3-5-7-9-11-13-15-17-19-21-25-38-31(33)29-24-23-28(40(35,36)37)27-30(29)32(34)39-26-22-20-18-16-14-12-10-8-6-4-2/h11-14,23-24,27H,3-10,15-22,25-26H2,1-2H3,(H,35,36,37)/b13-11+,14-12+
InChIKeyWENQHVAEUIEIEB-PHEQNACWSA-N
MW578.81 g/mol
LogP8.64
Rot. Bonds23

About 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid

3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid (PubChem CID 101308206) has the molecular formula C32H50O7S and a molecular weight of 578.81 g/mol. Its IUPAC name is 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid
PubChem CID101308206
Molecular FormulaC32H50O7S
Molecular Weight578.81 g/mol
Exact Mass578.33
IUPAC Name3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCC/C=C/CCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCC/C=C/CCCCC
InChIInChI=1S/C32H50O7S/c1-3-5-7-9-11-13-15-17-19-21-25-38-31(33)29-24-23-28(40(35,36)37)27-30(29)32(34)39-26-22-20-18-16-14-12-10-8-6-4-2/h11-14,23-24,27H,3-10,15-22,25-26H2,1-2H3,(H,35,36,37)/b13-11+,14-12+
InChIKeyWENQHVAEUIEIEB-PHEQNACWSA-N
XLogP8.64
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.81
LogP ≤ 58.64
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)-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)-tetracos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309840
3,4-bis[[(E)-henicos-4-enoxy]carbonyl]benzenesulfonic acid
CID 101309300
3,4-bis[[(E)-henicos-17-enoxy]carbonyl]benzenesulfonic acid
CID 101309326
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(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)-dodec-6-enoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid (CID 101308206) is 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid is CCCCC/C=C/CCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCC/C=C/CCCCC.
What is the InChIKey of 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid?
The InChIKey is WENQHVAEUIEIEB-PHEQNACWSA-N. The full InChI is InChI=1S/C32H50O7S/c1-3-5-7-9-11-13-15-17-19-21-25-38-31(33)29-24-23-28(40(35,36)37)27-30(29)32(34)39-26-22-20-18-16-14-12-10-8-6-4-2/h11-14,23-24,27H,3-10,15-22,25-26H2,1-2H3,(H,35,36,37)/b13-11+,14-12+.
What are the key properties of 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid?
3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid has a molecular weight of 578.81 g/mol, XLogP of 8.64, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 101308206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).