Geometry & MOs

Info

ID:

230703

PubChem CID:

87571691

Reduced:

N3O3C7H10 (1)

Stoich.:

A3B3C7D10 (1)

Weight, g/mol:

198.056195

ΔHf, kcal/mol:

-47.15

Dipole, Da:

4.4

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.770475

Charge, e:

 0

Chem-info

IUPAC name:

propane-1-sulfonoperoxoic acid;prop-2-en-1-ol

Drug info:

PubChemData

Smile

CC(C)[C@H](/C(=C/[N+]#N)/[O-])NC(=O)[O-]

DOS

IR

Vibrations