C24H17ClO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S1A6
FormulaC24H17ClO4S
IUPAC InChI Key
KBMOBKYUNOKSHD-QNGOZBTKSA-N
IUPAC InChI
InChI=1S/C24H17ClO4S/c1-30(27,28)18-13-11-17(12-14-18)22-21(15-16-7-3-2-4-8-16)29-24(26)23(22)19-9-5-6-10-20(19)25/h2-15H,1H3/b21-15-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1O/C(=C\c2ccccc2)/C(=C1c1ccccc1Cl)c1ccc(cc1)S(=O)(=O)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022776
ChEMBL ID 2403542
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:28:26 (hh:mm:ss)

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