1-{4-Nitro-3-[(phenylsulfonyl)methyl]phenylethanone | C15H13NO5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M3BD
FormulaC15H13NO5S
IUPAC InChI Key
CCWNUWITUBGMQN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13NO5S/c1-11(17)12-7-8-15(16(18)19)13(9-12)10-22(20,21)14-5-3-2-4-6-14/h2-9H,10H2,1H3
IUPAC Name
1-[4-nitro-3-(phenylsulfonylmethyl)phenyl]ethanone
Common Name1-{4-Nitro-3-[(phenylsulfonyl)methyl]phenylethanone
Canonical SMILES (Daylight)
O=N(=O)c1ccc(C(=O)C)cc1CS(=O)(=O)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323797
ChemSpider ID1218174
ChEMBL ID 1418785
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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Data

Current Processing StateCompleted
Total Processing Time1 day, 8:09:29 (hh:mm:ss)

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