Geometry & MOs

Info

ID:	401643
PubChem CID:	135051973
Reduced:	NSO5C14H17 (1)
Stoich.:	ABC5D14E17 (1)
Weight, g/mol:	331.051444
ΔH_f, kcal/mol:	-91.59
Dipole, Da:	6.39
IP(EA), eV:	-10.29(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(3-nitrophenyl)-3-phenylprop-2-ynyl] methanesulfonate

Drug info:

PubChemData

Smile

CC(C)(C)C#CC(C1=CC(=CC=C1)[N+](=O)[O-])OS(=O)(=O)C

DOS

IR

Vibrations