cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium

C9H11F3O3PdS — CID 173368820

IUPACcycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium
SMILESO=S(=O)(OC1=CCCC=CCC1)C(F)(F)F.[Pd]
InChIInChI=1S/C9H11F3O3S.Pd/c10-9(11,12)16(13,14)15-8-6-4-2-1-3-5-7-8;/h1-2,7H,3-6H2;
InChIKeyAPVQOSYRHPJWMR-UHFFFAOYSA-N
MW362.67 g/mol
LogP2.86
Rot. Bonds2

About cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium

cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium (PubChem CID 173368820) has the molecular formula C9H11F3O3PdS and a molecular weight of 362.67 g/mol. Its IUPAC name is cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium.

Molecular Properties

Compound Namecycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium
PubChem CID173368820
Molecular FormulaC9H11F3O3PdS
Molecular Weight362.67 g/mol
Exact Mass361.94
IUPAC Namecycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium
SMILESO=S(=O)(OC1=CCCC=CCC1)C(F)(F)F.[Pd]
InChIInChI=1S/C9H11F3O3S.Pd/c10-9(11,12)16(13,14)15-8-6-4-2-1-3-5-7-8;/h1-2,7H,3-6H2;
InChIKeyAPVQOSYRHPJWMR-UHFFFAOYSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.67
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium 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

cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
CID 23525690
5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 22625668
(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86611437
[4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 139451508
4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 22711419
[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
CID 89078468
(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
CID 90097842
[4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 131998433
cyclohepta-1,6-dien-1-yl trifluoromethanesulfonate
CID 11032051

Frequently Asked Questions

What is the IUPAC name of cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium?
The IUPAC name of cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium (CID 173368820) is cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium.
What is the SMILES notation for cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium?
The canonical SMILES for cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium is O=S(=O)(OC1=CCCC=CCC1)C(F)(F)F.[Pd].
What is the InChIKey of cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium?
The InChIKey is APVQOSYRHPJWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3S.Pd/c10-9(11,12)16(13,14)15-8-6-4-2-1-3-5-7-8;/h1-2,7H,3-6H2;.
What are the key properties of cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium?
cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium has a molecular weight of 362.67 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium is sourced from PubChem (CID 173368820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).