Geometry & MOs

Info

ID:

232062

PubChem CID:

87575348

Reduced:

SO10C21H32 (2)

Stoich.:

AB10C21D32 (2)

Weight, g/mol:

436.040386

ΔHf, kcal/mol:

-935.42

Dipole, Da:

3.83

IP(EA), eV:

 -8.77(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate

Drug info:

PubChemData

Smile

CC(=O)OC[C@H]1[C@H]([C@@H]([C@H]([C@H](S1)CCCOCC(CO)(COCCC[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](S2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)COCC=C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations