Geometry & MOs

Info

ID:	52893
PubChem CID:	14709152
Reduced:	ClFeNSO2H18C20 (1)
Stoich.:	ABCDE2F18G20 (1)
Weight, g/mol:	307.043378
ΔH_f, kcal/mol:	26.13
Dipole, Da:	6.01
IP(EA), eV:	-8.27(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@]([C@H]1C=CC=C[C-]1C#N)(S(=O)(=O)C2=CC=CC=C2)Cl.[CH-]1C=CC=C1.[Fe]

DOS

IR

Vibrations