Geometry & MOs

Info

ID:	295127
PubChem CID:	117518241
Reduced:	BrON2F3C13H16 (1)
Stoich.:	ABC2D3E13F16 (1)
Weight, g/mol:	351.90748
ΔH_f, kcal/mol:	-169.67
Dipole, Da:	3.74
IP(EA), eV:	-8.95(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-bromo-4-methylsulfanyl-5-methylsulfonylphenyl)-2-oxoacetic acid

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C(F)(F)F)Br)CN2CCNCC2

DOS

IR

Vibrations