ethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate

C12H17F3O5S — CID 10042253

IUPACethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate
SMILESCCOC(=O)/C1=C(\OS(=O)(=O)C(F)(F)F)CCCCCC1
InChIInChI=1S/C12H17F3O5S/c1-2-19-11(16)9-7-5-3-4-6-8-10(9)20-21(17,18)12(13,14)15/h2-8H2,1H3/b10-9-
InChIKeyAZZSBGRDSKTXKG-KTKRTIGZSA-N
MW330.32 g/mol
LogP3.02
Rot. Bonds4

About ethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate

ethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate (PubChem CID 10042253) has the molecular formula C12H17F3O5S and a molecular weight of 330.32 g/mol. Its IUPAC name is ethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate
PubChem CID10042253
Molecular FormulaC12H17F3O5S
Molecular Weight330.32 g/mol
Exact Mass330.07
IUPAC Nameethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate
SMILESCCOC(=O)/C1=C(\OS(=O)(=O)C(F)(F)F)CCCCCC1
InChIInChI=1S/C12H17F3O5S/c1-2-19-11(16)9-7-5-3-4-6-8-10(9)20-21(17,18)12(13,14)15/h2-8H2,1H3/b10-9-
InChIKeyAZZSBGRDSKTXKG-KTKRTIGZSA-N
XLogP3.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.02
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
Ethyl 2-(((trifluoromethyl)sulfonyl)oxy)cyclohept-1-enecarboxylate
CID 10041434
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 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 101023581
Ethyl 4-methyl-2-(trifluoromethanesulfonyloxy)cyclohex-1-enecarboxylate
CID 21187513
Methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 21364616

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate?
The IUPAC name of ethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate (CID 10042253) is ethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate.
What is the SMILES notation for ethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate?
The canonical SMILES for ethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate is CCOC(=O)/C1=C(\OS(=O)(=O)C(F)(F)F)CCCCCC1.
What is the InChIKey of ethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate?
The InChIKey is AZZSBGRDSKTXKG-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H17F3O5S/c1-2-19-11(16)9-7-5-3-4-6-8-10(9)20-21(17,18)12(13,14)15/h2-8H2,1H3/b10-9-.
What are the key properties of ethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate?
ethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate has a molecular weight of 330.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-2-(trifluoromethylsulfonyloxy)cyclooctene-1-carboxylate is sourced from PubChem (CID 10042253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).