Geometry & MOs

Info

ID:	325640
PubChem CID:	126684297
Reduced:	SO2F3N4H33C37 (1)
Stoich.:	AB2C3D4E33F37 (1)
Weight, g/mol:	450.05921
ΔH_f, kcal/mol:	-35.4
Dipole, Da:	20.88
IP(EA), eV:	-8.16(-2.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-bromo-2-methyloctyl)-2-[(4-bromophenyl)methyl]propane-1,3-diol

Drug info:

PubChemData

Smile

CCCN(CCC)C1=CC(=C(C=C1)/C=C/C2=CC=C(S2)/C=C/C3=C(C(=C(C#N)C#N)OC3(C)C(F)(F)F)C#N)OCC4=CC=CC=C4

DOS

IR

Vibrations