ethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate

C11H15F3O5S — CID 10041434

IUPACethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C11H15F3O5S/c1-2-18-10(15)8-6-4-3-5-7-9(8)19-20(16,17)11(12,13)14/h2-7H2,1H3
InChIKeyRNQHHTQNNUOSDJ-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.63
Rot. Bonds4

About ethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate

ethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate (PubChem CID 10041434) has the molecular formula C11H15F3O5S and a molecular weight of 316.30 g/mol. Its IUPAC name is ethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate
PubChem CID10041434
Molecular FormulaC11H15F3O5S
Molecular Weight316.30 g/mol
Exact Mass316.06
IUPAC Nameethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C11H15F3O5S/c1-2-18-10(15)8-6-4-3-5-7-9(8)19-20(16,17)11(12,13)14/h2-7H2,1H3
InChIKeyRNQHHTQNNUOSDJ-UHFFFAOYSA-N
XLogP2.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.63
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

Ethyl 2-(trifluoromethanesulfonyloxy)cyclohex-1-ene-1-carboxylate
CID 394599
Methyl 2-(trifluoromethanesulfonyloxy)cyclopent-1-ene-1-carboxylate
CID 10880291
Methyl 2-(((trifluoromethyl)sulfonyl)oxy)cyclohex-1-enecarboxylate
CID 11077056
Ethyl 2-(((trifluoromethyl)sulfonyl)oxy)cyclopent-1-enecarboxylate
CID 2779887
2-(Trifluoromethylsulfonyloxy)-1-cyclooctene-1-carboxylic acid ethyl ester
CID 10042253
Methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 13312133
2-[(Trifluoromethylsulfonyl)oxy]cycloheptene-1-carboxylic acid methyl ester
CID 14384481
methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)heptadec-2-enoate
CID 25232652
Ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 164675441
Ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate
CID 11102432
Ethyl 4-methyl-2-(trifluoromethanesulfonyloxy)cyclohex-1-enecarboxylate
CID 21187513
2-Trifluoromethanesulfonyloxycyclohexen-1-ylcarboxylate
CID 21836459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate?
The IUPAC name of ethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate (CID 10041434) is ethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate.
What is the SMILES notation for ethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate?
The canonical SMILES for ethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of ethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate?
The InChIKey is RNQHHTQNNUOSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O5S/c1-2-18-10(15)8-6-4-3-5-7-9(8)19-20(16,17)11(12,13)14/h2-7H2,1H3.
What are the key properties of ethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate?
ethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate has a molecular weight of 316.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate is sourced from PubChem (CID 10041434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).