Geometry & MOs

Info

ID:	405502
PubChem CID:	135074182
Reduced:	BrNSO4C21H22 (1)
Stoich.:	ABCD4E21F22 (1)
Weight, g/mol:	538.23078
ΔH_f, kcal/mol:	-89.47
Dipole, Da:	8.6
IP(EA), eV:	-9.57(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

henicos-20-ynyl 2-iodobenzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(CC=C)C/C(=C\C2=CC=CC=C2Br)/C(=O)OC

DOS

IR

Vibrations