Geometry & MOs

Info

ID:	151596
PubChem CID:	55161581
Reduced:	ClFSO3C13H14 (1)
Stoich.:	ABCD3E13F14 (1)
Weight, g/mol:	258.103814
ΔH_f, kcal/mol:	-115.85
Dipole, Da:	3.23
IP(EA), eV:	-8.95(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]ethanone

Drug info:

PubChemData

Smile

CS(=O)(=O)CCCOC1=C(C=C(C=C1)F)C#CCCl

DOS

IR

Vibrations