Geometry & MOs

Info

ID:	149777
PubChem CID:	53789453
Reduced:	SO2N3C18H19 (1)
Stoich.:	AB2C3D18E19 (1)
Weight, g/mol:	414.023238
ΔH_f, kcal/mol:	-6.68
Dipole, Da:	3.67
IP(EA), eV:	-8.74(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,5-bis(ethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)benzoic acid

Drug info:

PubChemData

Smile

CCCN(C1=CN2C=C(C=CC2=N1)SC3=CC=CC=C3)C(=O)OC

DOS

IR

Vibrations