Geometry & MOs

Info

ID:	278211
PubChem CID:	103834132
Reduced:	BrSN2O5C10H11 (1)
Stoich.:	ABC2D5E10F11 (1)
Weight, g/mol:	266.072513
ΔH_f, kcal/mol:	-95.08
Dipole, Da:	6.32
IP(EA), eV:	-10.07(-2.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile

Drug info:

PubChemData

Smile

C1CN(C[C@H]1O)S(=O)(=O)C2=C(C=CC(=C2)Br)[N+](=O)[O-]

DOS

IR

Vibrations