methyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate

C13H17F3O5S — CID 45112845

IUPACmethyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
SMILESCCCC1(C)C(OS(=O)(=O)C(F)(F)F)=CCC=C1C(=O)OC
InChIInChI=1S/C13H17F3O5S/c1-4-8-12(2)9(11(17)20-3)6-5-7-10(12)21-22(18,19)13(14,15)16/h6-7H,4-5,8H2,1-3H3
InChIKeyOYLLMKMLBZBPLM-UHFFFAOYSA-N
MW342.34 g/mol
LogP3.05
Rot. Bonds5

About methyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate

methyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate (PubChem CID 45112845) has the molecular formula C13H17F3O5S and a molecular weight of 342.34 g/mol. Its IUPAC name is methyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
PubChem CID45112845
Molecular FormulaC13H17F3O5S
Molecular Weight342.34 g/mol
Exact Mass342.07
IUPAC Namemethyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
SMILESCCCC1(C)C(OS(=O)(=O)C(F)(F)F)=CCC=C1C(=O)OC
InChIInChI=1S/C13H17F3O5S/c1-4-8-12(2)9(11(17)20-3)6-5-7-10(12)21-22(18,19)13(14,15)16/h6-7H,4-5,8H2,1-3H3
InChIKeyOYLLMKMLBZBPLM-UHFFFAOYSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4,4-dimethyl-2-[(trifluoromethylsulfonyl)oxy]cyclohex-1-ene-1-carboxylate
CID 87120370
Methyl 6,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 118626292
Methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 58237677
Methyl 3,3-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 58862276
4,4-Dimethyl-2-trifluoromethanesulfonyloxy-cyclopent-1-enecarboxylic acid methyl ester
CID 87315847
methyl (5R)-5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 177909984
Ethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 178021750
Ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 178085525
Methyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 178085607
Methyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
CID 45112846
Methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
CID 45112874
methyl (6S)-6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
CID 101495344

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate (CID 45112845) is methyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate is CCCC1(C)C(OS(=O)(=O)C(F)(F)F)=CCC=C1C(=O)OC.
What is the InChIKey of methyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate?
The InChIKey is OYLLMKMLBZBPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O5S/c1-4-8-12(2)9(11(17)20-3)6-5-7-10(12)21-22(18,19)13(14,15)16/h6-7H,4-5,8H2,1-3H3.
What are the key properties of methyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate?
methyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate has a molecular weight of 342.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 45112845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).