Geometry & MOs

Info

ID:	197752
PubChem CID:	78991865
Reduced:	NSO6C12H13 (1)
Stoich.:	ABC6D12E13 (1)
Weight, g/mol:	349.96237
ΔH_f, kcal/mol:	-159.31
Dipole, Da:	2.71
IP(EA), eV:	-10.66(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid

Drug info:

PubChemData

Smile

C1CS(=O)(=O)CC1(CC2=CC=CC=C2[N+](=O)[O-])C(=O)O

DOS

IR

Vibrations