3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid

C46H78O7S — CID 101309012

IUPAC3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCCC/C=C/CCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C46H78O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-52-45(47)43-38-37-42(54(49,50)51)41-44(43)46(48)53-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41H,3-16,21-36,39-40H2,1-2H3,(H,49,50,51)/b19-17+,20-18+
InChIKeySPQCIKZMGWUUAT-XPWSMXQVSA-N
MW775.19 g/mol
LogP14.10
Rot. Bonds37

About 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid

3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid (PubChem CID 101309012) has the molecular formula C46H78O7S and a molecular weight of 775.19 g/mol. Its IUPAC name is 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid
PubChem CID101309012
Molecular FormulaC46H78O7S
Molecular Weight775.19 g/mol
Exact Mass774.55
IUPAC Name3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCCC/C=C/CCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C46H78O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-52-45(47)43-38-37-42(54(49,50)51)41-44(43)46(48)53-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41H,3-16,21-36,39-40H2,1-2H3,(H,49,50,51)/b19-17+,20-18+
InChIKeySPQCIKZMGWUUAT-XPWSMXQVSA-N
XLogP14.10
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.19
LogP ≤ 514.10
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)-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)-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)-henicos-14-enoxy]carbonyl]benzenesulfonate
CID 101309319

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid (CID 101309012) is 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid is CCCCCCCC/C=C/CCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid?
The InChIKey is SPQCIKZMGWUUAT-XPWSMXQVSA-N. The full InChI is InChI=1S/C46H78O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-52-45(47)43-38-37-42(54(49,50)51)41-44(43)46(48)53-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41H,3-16,21-36,39-40H2,1-2H3,(H,49,50,51)/b19-17+,20-18+.
What are the key properties of 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid?
3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid has a molecular weight of 775.19 g/mol, XLogP of 14.10, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 101309012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).