methyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate

C13H17F3O5S — CID 90017847

IUPACmethyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC2(CCCC2)C1
InChIInChI=1S/C13H17F3O5S/c1-20-11(17)9-8-12(5-2-3-6-12)7-4-10(9)21-22(18,19)13(14,15)16/h2-8H2,1H3
InChIKeyJHFLYQSUYOCRKB-UHFFFAOYSA-N
MW342.34 g/mol
LogP3.02
Rot. Bonds3

About methyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate

methyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate (PubChem CID 90017847) has the molecular formula C13H17F3O5S and a molecular weight of 342.34 g/mol. Its IUPAC name is methyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate
PubChem CID90017847
Molecular FormulaC13H17F3O5S
Molecular Weight342.34 g/mol
Exact Mass342.07
IUPAC Namemethyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC2(CCCC2)C1
InChIInChI=1S/C13H17F3O5S/c1-20-11(17)9-8-12(5-2-3-6-12)7-4-10(9)21-22(18,19)13(14,15)16/h2-8H2,1H3
InChIKeyJHFLYQSUYOCRKB-UHFFFAOYSA-N
XLogP3.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
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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Frequently Asked Questions

What is the IUPAC name of methyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate?
The IUPAC name of methyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate (CID 90017847) is methyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate.
What is the SMILES notation for methyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate?
The canonical SMILES for methyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC2(CCCC2)C1.
What is the InChIKey of methyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate?
The InChIKey is JHFLYQSUYOCRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O5S/c1-20-11(17)9-8-12(5-2-3-6-12)7-4-10(9)21-22(18,19)13(14,15)16/h2-8H2,1H3.
What are the key properties of methyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate?
methyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate has a molecular weight of 342.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate is sourced from PubChem (CID 90017847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).