[(Z)-octadec-9-enyl] benzenesulfonate

C24H40O3S — CID 87391110

IUPAC[(Z)-octadec-9-enyl] benzenesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-28(25,26)24-21-18-17-19-22-24/h9-10,17-19,21-22H,2-8,11-16,20,23H2,1H3/b10-9-
InChIKeyYBXZWZZRLHCUPE-KTKRTIGZSA-N
MW408.65 g/mol
LogP7.43
Rot. Bonds18

About [(Z)-octadec-9-enyl] benzenesulfonate

[(Z)-octadec-9-enyl] benzenesulfonate (PubChem CID 87391110) has the molecular formula C24H40O3S and a molecular weight of 408.65 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] benzenesulfonate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] benzenesulfonate
PubChem CID87391110
Molecular FormulaC24H40O3S
Molecular Weight408.65 g/mol
Exact Mass408.27
IUPAC Name[(Z)-octadec-9-enyl] benzenesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-28(25,26)24-21-18-17-19-22-24/h9-10,17-19,21-22H,2-8,11-16,20,23H2,1H3/b10-9-
InChIKeyYBXZWZZRLHCUPE-KTKRTIGZSA-N
XLogP7.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.65
LogP ≤ 57.43
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'}

Analyze [(Z)-octadec-9-enyl] benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-non-3-enyl] benzenesulfonate
CID 102487248
CID 172858891
CID 172858891
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
alumane;dodecyl benzenesulfonate
CID 173065737
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] benzenesulfonate?
The IUPAC name of [(Z)-octadec-9-enyl] benzenesulfonate (CID 87391110) is [(Z)-octadec-9-enyl] benzenesulfonate.
What is the SMILES notation for [(Z)-octadec-9-enyl] benzenesulfonate?
The canonical SMILES for [(Z)-octadec-9-enyl] benzenesulfonate is CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of [(Z)-octadec-9-enyl] benzenesulfonate?
The InChIKey is YBXZWZZRLHCUPE-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-28(25,26)24-21-18-17-19-22-24/h9-10,17-19,21-22H,2-8,11-16,20,23H2,1H3/b10-9-.
What are the key properties of [(Z)-octadec-9-enyl] benzenesulfonate?
[(Z)-octadec-9-enyl] benzenesulfonate has a molecular weight of 408.65 g/mol, XLogP of 7.43, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] benzenesulfonate is sourced from PubChem (CID 87391110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).