(RC,SS)-sulfoxaflor | C10H10F3N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DPO8
FormulaC10H10F3N3OS
IUPAC InChI Key
QQQOZCLUYQPCSA-GVHYBUMESA-N
IUPAC InChI
InChI=1S/C10H13F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7-8,16-17H,1-2H3/t7-,8?/m1/s1
IUPAC Name
Common Name(RC,SS)-sulfoxaflor
Canonical SMILES (Daylight)
N#CN=[S@@](=O)([C@@H](C1=CC=[C](=[N]=C1)C(F)(F)F)C)C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID598218
ChemSpider ID34985947
ChEMBL ID 2230078
Visibility Public
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Format

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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 Time6:23:10 (hh:mm:ss)

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