Geometry & MOs

Info

ID:	405654
PubChem CID:	135074862
Reduced:	N2O5Cl6C26H28 (1)
Stoich.:	A2B5C6D26E28 (1)
Weight, g/mol:	448.170831
ΔH_f, kcal/mol:	-141.72
Dipole, Da:	1.85
IP(EA), eV:	-8.87(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C/C(=C\[C@H]([C@H](COCC1=CC=C(C=C1)OC)OC(=N)C(Cl)(Cl)Cl)OC(=N)C(Cl)(Cl)Cl)/COCC2=CC=CC=C2

DOS

IR

Vibrations