[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate

C25H38O3S — CID 14189671

IUPAC[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H38O3S/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/h4-5,7-8,10-11,19-22H,3,6,9,12-18,23H2,1-2H3/b5-4-,8-7-,11-10-
InChIKeyISQZELMRBKAGBV-YSTUJMKBSA-N
MW418.64 g/mol
LogP7.29
Rot. Bonds16

About [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate

[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate (PubChem CID 14189671) has the molecular formula C25H38O3S and a molecular weight of 418.64 g/mol. Its IUPAC name is [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
PubChem CID14189671
Molecular FormulaC25H38O3S
Molecular Weight418.64 g/mol
Exact Mass418.25
IUPAC Name[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H38O3S/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/h4-5,7-8,10-11,19-22H,3,6,9,12-18,23H2,1-2H3/b5-4-,8-7-,11-10-
InChIKeyISQZELMRBKAGBV-YSTUJMKBSA-N
XLogP7.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 57.29
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 [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate
CID 85129707
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate
CID 90871798
[(Z)-octadec-9-enyl] benzenesulfonate
CID 87391110
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate
CID 135050406
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
CID 59014857
CID 59014857
[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 19837254

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate?
The IUPAC name of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate (CID 14189671) is [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate is CC/C=C\C/C=C\C/C=C\CCCCCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate?
The InChIKey is ISQZELMRBKAGBV-YSTUJMKBSA-N. The full InChI is InChI=1S/C25H38O3S/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/h4-5,7-8,10-11,19-22H,3,6,9,12-18,23H2,1-2H3/b5-4-,8-7-,11-10-.
What are the key properties of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate?
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate has a molecular weight of 418.64 g/mol, XLogP of 7.29, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14189671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).