ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate

C11H13F3O5S — CID 86692379

IUPACethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)C=C1C
InChIInChI=1S/C11H13F3O5S/c1-3-18-10(15)9-5-4-8(6-7(9)2)19-20(16,17)11(12,13)14/h4,6,9H,3,5H2,1-2H3
InChIKeyCHOGHIQPVRYLIS-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.27
Rot. Bonds4

About ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate

ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 86692379) has the molecular formula C11H13F3O5S and a molecular weight of 314.28 g/mol. Its IUPAC name is ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate
PubChem CID86692379
Molecular FormulaC11H13F3O5S
Molecular Weight314.28 g/mol
Exact Mass314.04
IUPAC Nameethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)C=C1C
InChIInChI=1S/C11H13F3O5S/c1-3-18-10(15)9-5-4-8(6-7(9)2)19-20(16,17)11(12,13)14/h4,6,9H,3,5H2,1-2H3
InChIKeyCHOGHIQPVRYLIS-UHFFFAOYSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.27
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate (CID 86692379) is ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)C=C1C.
What is the InChIKey of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is CHOGHIQPVRYLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O5S/c1-3-18-10(15)9-5-4-8(6-7(9)2)19-20(16,17)11(12,13)14/h4,6,9H,3,5H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate?
ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 314.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 86692379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).