ethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate

C13H12F3NO5S — CID 86617486

IUPACethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2
InChIInChI=1S/C13H12F3NO5S/c1-2-21-12(18)8-6-9-10(17-7-8)4-3-5-11(9)22-23(19,20)13(14,15)16/h5-7H,2-4H2,1H3
InChIKeyIUALPHSKNJEXLK-UHFFFAOYSA-N
MW351.30 g/mol
LogP2.41
Rot. Bonds4

About ethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate

ethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate (PubChem CID 86617486) has the molecular formula C13H12F3NO5S and a molecular weight of 351.30 g/mol. Its IUPAC name is ethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate
PubChem CID86617486
Molecular FormulaC13H12F3NO5S
Molecular Weight351.30 g/mol
Exact Mass351.04
IUPAC Nameethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2
InChIInChI=1S/C13H12F3NO5S/c1-2-21-12(18)8-6-9-10(17-7-8)4-3-5-11(9)22-23(19,20)13(14,15)16/h5-7H,2-4H2,1H3
InChIKeyIUALPHSKNJEXLK-UHFFFAOYSA-N
XLogP2.41
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate (CID 86617486) is ethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate is CCOC(=O)c1cnc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.
What is the InChIKey of ethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate?
The InChIKey is IUALPHSKNJEXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5S/c1-2-21-12(18)8-6-9-10(17-7-8)4-3-5-11(9)22-23(19,20)13(14,15)16/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate?
ethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate has a molecular weight of 351.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(trifluoromethylsulfonyloxy)-7,8-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 86617486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).