Geometry & MOs

Info

ID:

230256

PubChem CID:

87570531

Reduced:

NO5C21H31 (1)

Stoich.:

AB5C21D31 (1)

Weight, g/mol:

807.072006

ΔHf, kcal/mol:

-184.98

Dipole, Da:

4.19

IP(EA), eV:

 -9.27(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-1,2-oxazolidine

Drug info:

PubChemData

Smile

CCCC/C(=N\OCCCCC1COC(OC1)(C)C(=O)O)/C2=CC=CC=C2

DOS

IR

Vibrations