Geometry & MOs

Info

ID:	32896
PubChem CID:	7849226
Reduced:	NSO6H15C16 (1)
Stoich.:	ABC6D15E16 (1)
Weight, g/mol:	318.09258
ΔH_f, kcal/mol:	-131.67
Dipole, Da:	4.79
IP(EA), eV:	-10.38(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OCC2=CC=CC=C2[N+](=O)[O-]

DOS

IR

Vibrations