Geometry & MOs

Info

ID:	63752
PubChem CID:	26759121
Reduced:	S2N3O6C19H21 (1)
Stoich.:	A2B3C6D19E21 (1)
Weight, g/mol:	413.015843
ΔH_f, kcal/mol:	-122.69
Dipole, Da:	9.91
IP(EA), eV:	-9.18(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-]

DOS

IR

Vibrations