C72H49ClO18S6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0SDM
FormulaC72H49ClO18S6
IUPAC InChI Key
LMTSFGNZWXSDNM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C72H49ClO18S6/c73-49-1-25-61(26-2-49)92(75,76)63-29-5-51(6-30-63)87-53-9-33-65(34-10-53)94(79,80)67-37-13-55(14-38-67)89-57-17-41-69(42-18-57)96(83,84)71-45-21-59(22-46-71)91-60-23-47-72(48-24-60)97(85,86)70-43-19-58(20-44-70)90-56-15-39-68(40-16-56)95(81,82)66-35-11-54(12-36-66)88-52-7-31-64(32-8-52)93(77,78)62-27-3-50(74)4-28-62/h1-48,74H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl
Number of atoms146
Net Charge0
Forcefieldmultiple
Molecule ID848744
Visibility Public
Molecule Tags

Format

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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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Data

Current Processing StateCompleted
Total Processing Time1:16:03 (hh:mm:ss)

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