methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate

C12H17F3O5S — CID 21364616

IUPACmethyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
SMILESCCC1(CC)CCC(C(=O)OC)=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O5S/c1-4-11(5-2)7-6-8(10(16)19-3)9(11)20-21(17,18)12(13,14)15/h4-7H2,1-3H3
InChIKeyNRKQBJITVMKPHF-UHFFFAOYSA-N
MW330.32 g/mol
LogP2.88
Rot. Bonds5

About methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate

methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate (PubChem CID 21364616) has the molecular formula C12H17F3O5S and a molecular weight of 330.32 g/mol. Its IUPAC name is methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
PubChem CID21364616
Molecular FormulaC12H17F3O5S
Molecular Weight330.32 g/mol
Exact Mass330.07
IUPAC Namemethyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
SMILESCCC1(CC)CCC(C(=O)OC)=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O5S/c1-4-11(5-2)7-6-8(10(16)19-3)9(11)20-21(17,18)12(13,14)15/h4-7H2,1-3H3
InChIKeyNRKQBJITVMKPHF-UHFFFAOYSA-N
XLogP2.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.88
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 methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The IUPAC name of methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate (CID 21364616) is methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The canonical SMILES for methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate is CCC1(CC)CCC(C(=O)OC)=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The InChIKey is NRKQBJITVMKPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O5S/c1-4-11(5-2)7-6-8(10(16)19-3)9(11)20-21(17,18)12(13,14)15/h4-7H2,1-3H3.
What are the key properties of methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate has a molecular weight of 330.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate is sourced from PubChem (CID 21364616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).