Geometry & MOs

Info

ID:	52889
PubChem CID:	14709147
Reduced:	ClNSO2H12C14 (1)
Stoich.:	ABCD2E12F14 (1)
Weight, g/mol:	412.993963
ΔH_f, kcal/mol:	1.07
Dipole, Da:	4.4
IP(EA), eV:	-9.45(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	-2

Chem-info

IUPAC name:

(6R)-6-[(S)-benzenesulfonyl(chloro)methyl]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