Geometry & MOs

Info

ID:	406047
PubChem CID:	135076339
Reduced:	SF3O3C23H25 (1)
Stoich.:	AB3C3D23E25 (1)
Weight, g/mol:	343.04192
ΔH_f, kcal/mol:	-242.16
Dipole, Da:	2.16
IP(EA), eV:	-9.06(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-bromo-4-[tert-butyl(methoxycarbonyl)amino]benzoate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CC2(CCCC=C2OS(=O)(=O)C(F)(F)F)CC3=CC=CC=C3C

DOS

IR

Vibrations