Geometry & MOs

Info

ID:	405599
PubChem CID:	135074611
Reduced:	O4C17H20 (1)
Stoich.:	A4B17C20 (1)
Weight, g/mol:	448.170831
ΔH_f, kcal/mol:	-106.12
Dipole, Da:	5.21
IP(EA), eV:	-9.0(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2,2-dimethyl-6-(4-phenylphenoxy)hex-4-yn-3-yl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CCCC(C#CC1=CC=C(C=C1)OC)O/C=C/C(=O)OC

DOS

IR

Vibrations