ethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate

C13H11F3N2O4S — CID 19066061

IUPACethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate
SMILESCCOC(=O)Cc1nc2ccccc2nc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F3N2O4S/c1-2-22-11(19)7-10-12(23(20,21)13(14,15)16)18-9-6-4-3-5-8(9)17-10/h3-6H,2,7H2,1H3
InChIKeyRWMORJSLSLCJDV-UHFFFAOYSA-N
MW348.30 g/mol
LogP2.03
Rot. Bonds4

About ethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate

ethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate (PubChem CID 19066061) has the molecular formula C13H11F3N2O4S and a molecular weight of 348.30 g/mol. Its IUPAC name is ethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate
PubChem CID19066061
Molecular FormulaC13H11F3N2O4S
Molecular Weight348.30 g/mol
Exact Mass348.04
IUPAC Nameethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate
SMILESCCOC(=O)Cc1nc2ccccc2nc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F3N2O4S/c1-2-22-11(19)7-10-12(23(20,21)13(14,15)16)18-9-6-4-3-5-8(9)17-10/h3-6H,2,7H2,1H3
InChIKeyRWMORJSLSLCJDV-UHFFFAOYSA-N
XLogP2.03
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate?
The IUPAC name of ethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate (CID 19066061) is ethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate?
The canonical SMILES for ethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate is CCOC(=O)Cc1nc2ccccc2nc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate?
The InChIKey is RWMORJSLSLCJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4S/c1-2-22-11(19)7-10-12(23(20,21)13(14,15)16)18-9-6-4-3-5-8(9)17-10/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate?
ethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate has a molecular weight of 348.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(trifluoromethylsulfonyl)quinoxalin-2-yl]acetate is sourced from PubChem (CID 19066061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).