Geometry & MOs

Info

ID:	312305
PubChem CID:	126604197
Reduced:	F2S2O9C19H22 (1)
Stoich.:	A2B2C9D19E22 (1)
Weight, g/mol:	400.24023
ΔH_f, kcal/mol:	-449.09
Dipole, Da:	6.11
IP(EA), eV:	-9.26(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[1-(4-tert-butylphenoxy)ethoxy]phenyl]-8,8-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene

Drug info:

PubChemData

Smile

CC1(C2CC3CC(C2)CC1C3)OC(=O)COC4=C(C=C(C=C4)OS(=O)(=O)F)OS(=O)(=O)F

DOS

IR

Vibrations