Geometry & MOs

Info

ID:	339040
PubChem CID:	127260051
Reduced:	NSO5C16H17 (1)
Stoich.:	ABC5D16E17 (1)
Weight, g/mol:	321.067094
ΔH_f, kcal/mol:	-92.48
Dipole, Da:	7.91
IP(EA), eV:	-9.5(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-nitro-4-propan-2-ylphenyl) benzenesulfonate

Drug info:

PubChemData

Smile

CC(C)(C)C1=C(C=C(C=C1)OS(=O)(=O)C2=CC=CC=C2)[N+](=O)[O-]

DOS

IR

Vibrations