Geometry & MOs

Info

ID:	65998
PubChem CID:	46484918
Reduced:	BrNSO3H20C22 (1)
Stoich.:	ABCD3E20F22 (1)
Weight, g/mol:	403.145344
ΔH_f, kcal/mol:	-43.23
Dipole, Da:	3.34
IP(EA), eV:	-8.13(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 4-[(4-propan-2-ylsulfonylbenzoyl)amino]benzoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)C2=CC=CC=C2SCC3=CC=C(C=C3)Br)OC

DOS

IR

Vibrations