C21HF41O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AX2H
FormulaC21HF41O5S
IUPAC InChI Key
RSVCZDGOCLRZRO-AIMAZDRCSA-N
IUPAC InChI
InChI=1S/C21H3F41O5S/c22-1(2(23)66-19(57,58)16(50,18(54,55)56)67-20(59,60)21(61,62)68(63,64)65)3(24,25)4(26,27)5(28,29)6(30,31)7(32,33)8(34,35)9(36,37)10(38,39)11(40,41)12(42,43)13(44,45)14(46,47)15(48,49)17(51,52)53/h63-65H/b2-1-/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
F/C(=C(\C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)/OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F
Number of atoms69
Net Charge0
Forcefieldmultiple
Molecule ID363368
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 Time0:18:05 (hh:mm:ss)

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