Geometry & MOs

Info

ID:	406941
PubChem CID:	135078958
Reduced:	SN2O5C10H14 (1)
Stoich.:	AB2C5D10E14 (1)
Weight, g/mol:	417.01312
ΔH_f, kcal/mol:	-110.28
Dipole, Da:	9.63
IP(EA), eV:	-9.56(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-7-bromo-3-tert-butyl-4-chloro-6-(2-phenylethynyl)-3H-2-benzofuran-1-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)N(C)C)OC

DOS

IR

Vibrations