Ethyl2-oxo-7-{[(trifluoromethyl)sulfonyl]oxy-2H-chromene-3-carboxylate | C13H9F3O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y45D
FormulaC13H9F3O7S
IUPAC InChI Key
CDTXGZHVAQYRAZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H11F3O7S/c1-2-21-11(17)9-5-7-3-4-8(6-10(7)22-12(9)18)23-24(19,20)13(14,15)16/h3-6,19-20H,2H2,1H3
IUPAC Name
ethyl 2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylate
Common NameEthyl2-oxo-7-{[(trifluoromethyl)sulfonyl]oxy-2H-chromene-3-carboxylate
Canonical SMILES (Daylight)
CCOC(=O)c1cc2ccc(cc2oc1=O)OS(=O)(=O)C(F)(F)F
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249614
ChemSpider ID11179453
ChEMBL ID 1650555
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 5:34:14 (hh:mm:ss)

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