Geometry & MOs

Info

ID:	398725
PubChem CID:	135035091
Reduced:	BrISO3H14C21 (1)
Stoich.:	ABCD3E14F21 (1)
Weight, g/mol:	491.96924
ΔH_f, kcal/mol:	0.36
Dipole, Da:	5.91
IP(EA), eV:	-9.76(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C(=C(/C(=O)C2=CC=C(C=C2)Br)\S(=O)(=O)C3=CC=CC=C3)/I

DOS

IR

Vibrations