Geometry & MOs

Info

ID:	414101
PubChem CID:	135087055
Reduced:	O3N4H6C9 (1)
Stoich.:	A3B4C6D9 (1)
Weight, g/mol:	580.12256
ΔH_f, kcal/mol:	81.41
Dipole, Da:	1.93
IP(EA), eV:	-10.29(-2.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-1-phenylpropyl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1/C(=C/C=O)/N=[N+]=[N-])[N+](=O)[O-]

DOS

IR

Vibrations