Geometry & MOs

Info

ID:	70351
PubChem CID:	48413228
Reduced:	SN3O4C16H21 (1)
Stoich.:	AB3C4D16E21 (1)
Weight, g/mol:	336.114378
ΔH_f, kcal/mol:	-22.11
Dipole, Da:	7.08
IP(EA), eV:	-9.18(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-(4-but-3-ynylpiperazin-1-yl)sulfonylbenzoate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C)S(=O)(=O)N2CCN(CC2)CCC#C)[N+](=O)[O-]

DOS

IR

Vibrations