2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid

C44H74O7S — CID 101308840

IUPAC2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCC/C=C/CCCCCCCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCCCCCCC/C=C/CCCCCCC
InChIInChI=1S/C44H74O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-50-43(45)40-36-35-37-41(52(47,48)49)42(40)44(46)51-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,35-37H,3-14,19-34,38-39H2,1-2H3,(H,47,48,49)/b17-15+,18-16+
InChIKeyRVFVVJLTKPUOCV-YTEMWHBBSA-N
MW747.14 g/mol
LogP13.32
Rot. Bonds35

About 2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid

2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid (PubChem CID 101308840) has the molecular formula C44H74O7S and a molecular weight of 747.14 g/mol. Its IUPAC name is 2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid
PubChem CID101308840
Molecular FormulaC44H74O7S
Molecular Weight747.14 g/mol
Exact Mass746.52
IUPAC Name2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCC/C=C/CCCCCCCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCCCCCCC/C=C/CCCCCCC
InChIInChI=1S/C44H74O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-50-43(45)40-36-35-37-41(52(47,48)49)42(40)44(46)51-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,35-37H,3-14,19-34,38-39H2,1-2H3,(H,47,48,49)/b17-15+,18-16+
InChIKeyRVFVVJLTKPUOCV-YTEMWHBBSA-N
XLogP13.32
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.14
LogP ≤ 513.32
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

2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid
CID 101309788
2,3-bis[[(E)-tetracos-6-enoxy]carbonyl]benzenesulfonic acid
CID 101309768
2,3-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid
CID 101308976
2,3-bis[[(E)-octadec-8-enoxy]carbonyl]benzenesulfonic acid
CID 101308836
2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 154331341
2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid
CID 101308696
2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309290
2,3-bis[[(E)-octadec-16-enoxy]carbonyl]benzenesulfonic acid
CID 101308852
calcium bis(2,3-bis[[(E)-docos-11-enoxy]carbonyl]benzenesulfonate)
CID 101309549
calcium bis(2,3-bis[[(E)-octadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308928
sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate
CID 101309115
calcium bis(2,3-bis[[(E)-pentadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308550

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid (CID 101308840) is 2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid is CCCCCCC/C=C/CCCCCCCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCCCCCCC/C=C/CCCCCCC.
What is the InChIKey of 2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid?
The InChIKey is RVFVVJLTKPUOCV-YTEMWHBBSA-N. The full InChI is InChI=1S/C44H74O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-50-43(45)40-36-35-37-41(52(47,48)49)42(40)44(46)51-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,35-37H,3-14,19-34,38-39H2,1-2H3,(H,47,48,49)/b17-15+,18-16+.
What are the key properties of 2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid?
2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid has a molecular weight of 747.14 g/mol, XLogP of 13.32, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 101308840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).