Geometry & MOs

Info

ID:	19495
PubChem CID:	565736
Reduced:	NSO3C18H21 (1)
Stoich.:	ABC3D18E21 (1)
Weight, g/mol:	331.124215
ΔH_f, kcal/mol:	-109.21
Dipole, Da:	8.58
IP(EA), eV:	-10.3(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-cyano-1-adamantyl) 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OC23CC4CC(C2)C(C(C4)C3)C#N

DOS

IR

Vibrations