Geometry & MOs

Info

ID:	54290
PubChem CID:	16959283
Reduced:	S2F3O3N4H11C13 (1)
Stoich.:	A2B3C3D4E11F13 (1)
Weight, g/mol:	454.119858
ΔH_f, kcal/mol:	-137.51
Dipole, Da:	5.12
IP(EA), eV:	-9.4(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[butyl(phenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

Drug info:

PubChemData

Smile

CCC1=NN=C(S1)NC(=O)CSC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

DOS

IR

Vibrations