Geometry & MOs

Info

ID:	437163
PubChem CID:	135215364
Reduced:	SN2H36C60 (1)
Stoich.:	AB2C36D60 (1)
Weight, g/mol:	244.093329
ΔH_f, kcal/mol:	348.73
Dipole, Da:	3.11
IP(EA), eV:	-8.27(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,2-dimethylpropyl)-2-fluoro-4-methylsulfonylbenzene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC4=C(C=C3)C5(C6=CC=CC=C6C7(C8=CC=CC=C8C9=CC=CC=C97)C1=CC=CC=C15)C1=C4C=CC2=C1C1=CC=CC=C1S2)C1=CC=CC=C1

DOS

IR

Vibrations