Geometry & MOs

Info

ID:	15062
PubChem CID:	428306
Reduced:	NS2F3O6H19C21 (1)
Stoich.:	AB2C3D6E19F21 (1)
Weight, g/mol:	502.060589
ΔH_f, kcal/mol:	-321.03
Dipole, Da:	3.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.844856
Charge, e:	1

Chem-info

IUPAC name:

[1-[(4-methylphenyl)sulfonylmethyl]pyridin-1-ium-4-yl]-phenylmethanone;trifluoromethanesulfonic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)C[N+]2=CC=C(C=C2)C(=O)C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)O

DOS

IR

Vibrations