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

C12H15F3O5S — CID 45112846

IUPACmethyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
SMILESCCC1(C)C(OS(=O)(=O)C(F)(F)F)=CCC=C1C(=O)OC
InChIInChI=1S/C12H15F3O5S/c1-4-11(2)8(10(16)19-3)6-5-7-9(11)20-21(17,18)12(13,14)15/h6-7H,4-5H2,1-3H3
InChIKeyPRKVGYHZIVBDKJ-UHFFFAOYSA-N
MW328.31 g/mol
LogP2.66
Rot. Bonds4

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

methyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate (PubChem CID 45112846) has the molecular formula C12H15F3O5S and a molecular weight of 328.31 g/mol. Its IUPAC name is methyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
PubChem CID45112846
Molecular FormulaC12H15F3O5S
Molecular Weight328.31 g/mol
Exact Mass328.06
IUPAC Namemethyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
SMILESCCC1(C)C(OS(=O)(=O)C(F)(F)F)=CCC=C1C(=O)OC
InChIInChI=1S/C12H15F3O5S/c1-4-11(2)8(10(16)19-3)6-5-7-9(11)20-21(17,18)12(13,14)15/h6-7H,4-5H2,1-3H3
InChIKeyPRKVGYHZIVBDKJ-UHFFFAOYSA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 52.66
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 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
CID 45112845
methyl (6S)-6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
CID 101495344
Dimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate
CID 162613326

Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate (CID 45112846) is methyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate is CCC1(C)C(OS(=O)(=O)C(F)(F)F)=CCC=C1C(=O)OC.
What is the InChIKey of methyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate?
The InChIKey is PRKVGYHZIVBDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O5S/c1-4-11(2)8(10(16)19-3)6-5-7-9(11)20-21(17,18)12(13,14)15/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate?
methyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate has a molecular weight of 328.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 45112846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).