Geometry & MOs

Info

ID:	52891
PubChem CID:	14709149
Reduced:	ClNSO2H12C14 (1)
Stoich.:	ABCD2E12F14 (1)
Weight, g/mol:	427.009613
ΔH_f, kcal/mol:	2.83
Dipole, Da:	8.68
IP(EA), eV:	-9.54(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	-2

Chem-info

IUPAC name:

6-[1-(benzenesulfonyl)-1-chloroethyl]cyclohexa-2,4-diene-1-carbonitrile;cyclopenta-1,3-diene;iron

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)S(=O)(=O)[C@H]([C@H]2C=CC=CC2C#N)Cl

DOS

IR

Vibrations