1-{(E)-2-[(4-Fluorophenyl)sulfonyl]vinyl-2-(trifluoromethyl)benzene | C15H10F4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0OMB
FormulaC15H10F4O2S
IUPAC InChI Key
PFOSQAFYCUWZRY-MDZDMXLPSA-N
IUPAC InChI
InChI=1S/C15H10F4O2S/c16-12-5-7-13(8-6-12)22(20,21)10-9-11-3-1-2-4-14(11)15(17,18)19/h1-10H/b10-9+
IUPAC Name
Common Name1-{(E)-2-[(4-Fluorophenyl)sulfonyl]vinyl-2-(trifluoromethyl)benzene
Canonical SMILES (Daylight)
Fc1ccc(cc1)S(=O)(=O)/C=C/c1ccccc1C(F)(F)F
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID219099
ChemSpider ID31132777
ChEMBL ID 3125752
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1 day, 22:04:00 (hh:mm:ss)

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