[3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate

C15H19F3O3S — CID 11404929

IUPAC[3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCCCCC#C/C=C\C1C=C(OS(=O)(=O)C(F)(F)F)CCC1
InChIInChI=1S/C15H19F3O3S/c1-2-3-4-5-6-7-9-13-10-8-11-14(12-13)21-22(19,20)15(16,17)18/h7,9,12-13H,2-4,8,10-11H2,1H3/b9-7-
InChIKeyVAJPWLZVIZVETN-CLFYSBASSA-N
MW336.38 g/mol
LogP4.29
Rot. Bonds5

About [3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate

[3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 11404929) has the molecular formula C15H19F3O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is [3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID11404929
Molecular FormulaC15H19F3O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC Name[3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCCCCC#C/C=C\C1C=C(OS(=O)(=O)C(F)(F)F)CCC1
InChIInChI=1S/C15H19F3O3S/c1-2-3-4-5-6-7-9-13-10-8-11-14(12-13)21-22(19,20)15(16,17)18/h7,9,12-13H,2-4,8,10-11H2,1H3/b9-7-
InChIKeyVAJPWLZVIZVETN-CLFYSBASSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate (CID 11404929) is [3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate is CCCCC#C/C=C\C1C=C(OS(=O)(=O)C(F)(F)F)CCC1.
What is the InChIKey of [3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is VAJPWLZVIZVETN-CLFYSBASSA-N. The full InChI is InChI=1S/C15H19F3O3S/c1-2-3-4-5-6-7-9-13-10-8-11-14(12-13)21-22(19,20)15(16,17)18/h7,9,12-13H,2-4,8,10-11H2,1H3/b9-7-.
What are the key properties of [3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate?
[3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 336.38 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-oct-1-en-3-ynyl]cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11404929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).