Geometry & MOs

Info

ID:	400155
PubChem CID:	135046075
Reduced:	BrO2C16H27 (1)
Stoich.:	AB2C16D27 (1)
Weight, g/mol:	601.95661
ΔH_f, kcal/mol:	-98.1
Dipole, Da:	3.69
IP(EA), eV:	-9.55(0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-iodo-2,4-bis-(4-methylphenyl)sulfonyloxyphenyl] acetate

Drug info:

PubChemData

Smile

CCCCC/C=C\C[C@@H](/C=C/Br)OC1CCCCO1

DOS

IR

Vibrations