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

C25H42O3S — CID 11258749

IUPAC[(Z)-octadec-9-enyl] 4-methylbenzenesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28-29(26,27)25-21-19-24(2)20-22-25/h10-11,19-22H,3-9,12-18,23H2,1-2H3/b11-10-
InChIKeyIBPUPMORZGBAJP-KHPPLWFESA-N
MW422.68 g/mol
LogP7.74
Rot. Bonds18

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

[(Z)-octadec-9-enyl] 4-methylbenzenesulfonate (PubChem CID 11258749) has the molecular formula C25H42O3S and a molecular weight of 422.68 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 4-methylbenzenesulfonate
PubChem CID11258749
Molecular FormulaC25H42O3S
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name[(Z)-octadec-9-enyl] 4-methylbenzenesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28-29(26,27)25-21-19-24(2)20-22-25/h10-11,19-22H,3-9,12-18,23H2,1-2H3/b11-10-
InChIKeyIBPUPMORZGBAJP-KHPPLWFESA-N
XLogP7.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 57.74
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-methylbenzenesulfonate?
The IUPAC name of [(Z)-octadec-9-enyl] 4-methylbenzenesulfonate (CID 11258749) is [(Z)-octadec-9-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-octadec-9-enyl] 4-methylbenzenesulfonate is CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(Z)-octadec-9-enyl] 4-methylbenzenesulfonate?
The InChIKey is IBPUPMORZGBAJP-KHPPLWFESA-N. The full InChI is InChI=1S/C25H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28-29(26,27)25-21-19-24(2)20-22-25/h10-11,19-22H,3-9,12-18,23H2,1-2H3/b11-10-.
What are the key properties of [(Z)-octadec-9-enyl] 4-methylbenzenesulfonate?
[(Z)-octadec-9-enyl] 4-methylbenzenesulfonate has a molecular weight of 422.68 g/mol, XLogP of 7.74, 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 11258749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).