Geometry & MOs

Info

ID:	228920
PubChem CID:	87566242
Reduced:	FSN2O2H27C28 (1)
Stoich.:	ABC2D2E27F28 (1)
Weight, g/mol:	271.087829
ΔH_f, kcal/mol:	-26.55
Dipole, Da:	1.74
IP(EA), eV:	-9.09(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methylbenzenesulfonate;piperidin-1-ium-3-one

Drug info:

PubChemData

Smile

CC(=O)SC\1CCN(C/C1=C/C2=CC3=CC=CC=C3N=C2)C(C4=CC=CC=C4F)C(=O)C5CC5

DOS

IR

Vibrations