Geometry & MOs

Info

ID:	150529
PubChem CID:	53790222
Reduced:	BrFO2C18H18 (1)
Stoich.:	ABC2D18E18 (1)
Weight, g/mol:	582.123482
ΔH_f, kcal/mol:	-101.2
Dipole, Da:	3.63
IP(EA), eV:	-8.78(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(5-octoxypyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

Drug info:

PubChemData

Smile

CC(C)C1=CC2=C(C(=C1Br)C3=CC=C(C=C3)F)OC(O2)(C)C

DOS

IR

Vibrations