C24H16ClFO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LTPG
FormulaC24H16ClFO4S
IUPAC InChI Key
XIMLIJZCAVKPRA-STZFKDTASA-N
IUPAC InChI
InChI=1S/C24H16ClFO4S/c1-31(28,29)19-12-8-15(9-13-19)22-21(14-17-4-2-3-5-20(17)25)30-24(27)23(22)16-6-10-18(26)11-7-16/h2-14H,1H3/b21-14-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)C1=C(c2ccc(cc2)S(=O)(=O)C)/C(=C/c2ccccc2Cl)/OC1=O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022772
ChEMBL ID 2403524
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:52:07 (hh:mm:ss)

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