Geometry & MOs

Info

ID:	52881
PubChem CID:	14709136
Reduced:	BrFeNSO4H17C18 (1)
Stoich.:	ABCDE4F17G18 (1)
Weight, g/mol:	356.96704
ΔH_f, kcal/mol:	-6.41
Dipole, Da:	4.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.313150
Charge, e:	0

Chem-info

IUPAC name:

(6R)-6-[(S)-benzenesulfonyl(bromo)methyl]-N-hydroxycyclohexa-2,4-dien-1-imine oxide

Drug info:

PubChemData

Smile

[CH-]1C=CC=C1.C1=CC=C(C=C1)S(=O)(=O)[C@H]([C@@H]\2C=CC=C/C2=[N+](\O)/[O-])Br.[Fe]

DOS

IR

Vibrations