Geometry & MOs

Info

ID:	227409
PubChem CID:	87561709
Reduced:	ClLiSN2H3O3C4 (1)
Stoich.:	ABCD2E3F3G4 (1)
Weight, g/mol:	396.040305
ΔH_f, kcal/mol:	-115.83
Dipole, Da:	12.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.825431
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-(2-fluoro-4-methylphenyl)-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate

Drug info:

PubChemData

Smile

[Li].C1=C(C(=NC=N1)Cl)S(=O)(=O)O

DOS

IR

Vibrations