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

C40H66O7S — CID 101308608

IUPAC3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCC/C=C/CCCCCCCCCCCC
InChIInChI=1S/C40H66O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-46-39(41)37-32-31-36(48(43,44)45)35-38(37)40(42)47-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25-28,31-32,35H,3-24,29-30,33-34H2,1-2H3,(H,43,44,45)/b27-25+,28-26+
InChIKeyAQROZFZCHPVNFJ-NBHCHVEOSA-N
MW691.03 g/mol
LogP11.76
Rot. Bonds31

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

3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid (PubChem CID 101308608) has the molecular formula C40H66O7S and a molecular weight of 691.03 g/mol. Its IUPAC name is 3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid
PubChem CID101308608
Molecular FormulaC40H66O7S
Molecular Weight691.03 g/mol
Exact Mass690.45
IUPAC Name3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCC/C=C/CCCCCCCCCCCC
InChIInChI=1S/C40H66O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-46-39(41)37-32-31-36(48(43,44)45)35-38(37)40(42)47-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25-28,31-32,35H,3-24,29-30,33-34H2,1-2H3,(H,43,44,45)/b27-25+,28-26+
InChIKeyAQROZFZCHPVNFJ-NBHCHVEOSA-N
XLogP11.76
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.03
LogP ≤ 511.76
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-3-enoxy]carbonyl]benzenesulfonic acid
CID 101308200
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)-icos-13-enoxy]carbonyl]benzenesulfonic acid
CID 101309164
3,4-bis[[(E)-henicos-4-enoxy]carbonyl]benzenesulfonic acid
CID 101309300
3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309840
3,4-bis[[(E)-docos-2-enoxy]carbonyl]benzenesulfonic acid
CID 101309458
3,4-bis[[(E)-henicos-17-enoxy]carbonyl]benzenesulfonic acid
CID 101309326
calcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate)
CID 101308450
potassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate
CID 101308323
calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate)
CID 101309236

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid (CID 101308608) is 3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid is CCCCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCC/C=C/CCCCCCCCCCCC.
What is the InChIKey of 3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid?
The InChIKey is AQROZFZCHPVNFJ-NBHCHVEOSA-N. The full InChI is InChI=1S/C40H66O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-46-39(41)37-32-31-36(48(43,44)45)35-38(37)40(42)47-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25-28,31-32,35H,3-24,29-30,33-34H2,1-2H3,(H,43,44,45)/b27-25+,28-26+.
What are the key properties of 3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid?
3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid has a molecular weight of 691.03 g/mol, XLogP of 11.76, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 101308608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).