[(Z)-octadec-9-enyl] 4-decylbenzenesulfonate

C34H60O3S — CID 6443807

IUPAC[(Z)-octadec-9-enyl] 4-decylbenzenesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)c1ccc(CCCCCCCCCC)cc1
InChIInChI=1S/C34H60O3S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-32-37-38(35,36)34-30-28-33(29-31-34)27-25-23-21-12-10-8-6-4-2/h15-16,28-31H,3-14,17-27,32H2,1-2H3/b16-15-
InChIKeyCAVFEJQLGZAYSA-NXVVXOECSA-N
MW548.92 g/mol
LogP11.11
Rot. Bonds27

About [(Z)-octadec-9-enyl] 4-decylbenzenesulfonate

[(Z)-octadec-9-enyl] 4-decylbenzenesulfonate (PubChem CID 6443807) has the molecular formula C34H60O3S and a molecular weight of 548.92 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 4-decylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 4-decylbenzenesulfonate
PubChem CID6443807
Molecular FormulaC34H60O3S
Molecular Weight548.92 g/mol
Exact Mass548.43
IUPAC Name[(Z)-octadec-9-enyl] 4-decylbenzenesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)c1ccc(CCCCCCCCCC)cc1
InChIInChI=1S/C34H60O3S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-32-37-38(35,36)34-30-28-33(29-31-34)27-25-23-21-12-10-8-6-4-2/h15-16,28-31H,3-14,17-27,32H2,1-2H3/b16-15-
InChIKeyCAVFEJQLGZAYSA-NXVVXOECSA-N
XLogP11.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.92
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] 4-decylbenzenesulfonate?
The IUPAC name of [(Z)-octadec-9-enyl] 4-decylbenzenesulfonate (CID 6443807) is [(Z)-octadec-9-enyl] 4-decylbenzenesulfonate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 4-decylbenzenesulfonate?
The canonical SMILES for [(Z)-octadec-9-enyl] 4-decylbenzenesulfonate is CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)c1ccc(CCCCCCCCCC)cc1.
What is the InChIKey of [(Z)-octadec-9-enyl] 4-decylbenzenesulfonate?
The InChIKey is CAVFEJQLGZAYSA-NXVVXOECSA-N. The full InChI is InChI=1S/C34H60O3S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-32-37-38(35,36)34-30-28-33(29-31-34)27-25-23-21-12-10-8-6-4-2/h15-16,28-31H,3-14,17-27,32H2,1-2H3/b16-15-.
What are the key properties of [(Z)-octadec-9-enyl] 4-decylbenzenesulfonate?
[(Z)-octadec-9-enyl] 4-decylbenzenesulfonate has a molecular weight of 548.92 g/mol, XLogP of 11.11, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] 4-decylbenzenesulfonate is sourced from PubChem (CID 6443807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).