C19H18O8S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AER2
FormulaC19H18O8S
IUPAC InChI Key
RZAYTPMYGDZHGH-LSCVHKIXSA-N
IUPAC InChI
InChI=1S/C19H18O8S/c1-23-14-10-17(25-3)16(24-2)7-11(14)8-18-19(20)13-6-5-12(9-15(13)26-18)27-28(4,21)22/h5-10H,1-4H3/b18-8-
IUPAC Name
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate [3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate
Common Name
Canonical SMILES (Daylight)
COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OS(=O)(=O)C)OC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937051
ChEMBL ID 1548928
Visibility Public
Molecule Tags

Format

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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 Time5:28:07 (hh:mm:ss)

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