Geometry & MOs

Info

ID:

183000

PubChem CID:

76968564

Reduced:

SC2H4O5 (3)

Stoich.:

AB2C4D5 (3)

Weight, g/mol:

624.015358

ΔHf, kcal/mol:

-621.83

Dipole, Da:

1.73

IP(EA), eV:

 -11.45(-1.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;(3R,4S)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O

DOS

IR

Vibrations