dimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate

C11H11F3O7S — CID 162613326

IUPACdimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC(OS(=O)(=O)C(F)(F)F)CC(C(=O)OC)=C1
InChIInChI=1S/C11H11F3O7S/c1-19-9(15)6-3-7(10(16)20-2)5-8(4-6)21-22(17,18)11(12,13)14/h3-4,8H,5H2,1-2H3
InChIKeyPCIIXHSNKNRFBL-UHFFFAOYSA-N
MW344.26 g/mol
LogP0.82
Rot. Bonds4

About dimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate

dimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate (PubChem CID 162613326) has the molecular formula C11H11F3O7S and a molecular weight of 344.26 g/mol. Its IUPAC name is dimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate
PubChem CID162613326
Molecular FormulaC11H11F3O7S
Molecular Weight344.26 g/mol
Exact Mass344.02
IUPAC Namedimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC(OS(=O)(=O)C(F)(F)F)CC(C(=O)OC)=C1
InChIInChI=1S/C11H11F3O7S/c1-19-9(15)6-3-7(10(16)20-2)5-8(4-6)21-22(17,18)11(12,13)14/h3-4,8H,5H2,1-2H3
InChIKeyPCIIXHSNKNRFBL-UHFFFAOYSA-N
XLogP0.82
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate (CID 162613326) is dimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate is COC(=O)C1=CC(OS(=O)(=O)C(F)(F)F)CC(C(=O)OC)=C1.
What is the InChIKey of dimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate?
The InChIKey is PCIIXHSNKNRFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O7S/c1-19-9(15)6-3-7(10(16)20-2)5-8(4-6)21-22(17,18)11(12,13)14/h3-4,8H,5H2,1-2H3.
What are the key properties of dimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate?
dimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate has a molecular weight of 344.26 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(trifluoromethylsulfonyloxy)cyclohexa-1,3-diene-1,3-dicarboxylate is sourced from PubChem (CID 162613326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).