Geometry & MOs

Info

ID:	52888
PubChem CID:	14709146
Reduced:	ClFeNSO2H16C19 (1)
Stoich.:	ABCDE2F16G19 (1)
Weight, g/mol:	293.027728
ΔH_f, kcal/mol:	114.08
Dipole, Da:	3.29
IP(EA), eV:	-7.34(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-6-[(R)-benzenesulfonyl(chloro)methyl]cyclohexa-2,4-diene-1-carbonitrile

Drug info:

PubChemData

Smile

[CH-]1C=CC=C1.C1=CC=C(C=C1)S(=O)(=O)[C@@H]([C@H]2C=CC=C[C-]2C#N)Cl.[Fe]

DOS

IR

Vibrations