C24H16Cl2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KEGW
FormulaC24H16Cl2O4S
IUPAC InChI Key
VWDJXHQDPPIUOD-STZFKDTASA-N
IUPAC InChI
InChI=1S/C24H16Cl2O4S/c1-31(28,29)17-12-10-15(11-13-17)22-21(14-16-6-2-4-8-19(16)25)30-24(27)23(22)18-7-3-5-9-20(18)26/h2-14H,1H3/b21-14-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1O/C(=C\c2ccccc2Cl)/C(=C1c1ccccc1Cl)c1ccc(cc1)S(=O)(=O)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022780
ChEMBL ID 2403604
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time3:24:05 (hh:mm:ss)

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