Geometry & MOs

Info

ID:	32902
PubChem CID:	7849315
Reduced:	SO5C19H20 (1)
Stoich.:	AB5C19D20 (1)
Weight, g/mol:	399.97802
ΔH_f, kcal/mol:	-178.0
Dipole, Da:	6.48
IP(EA), eV:	-9.39(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-bromo-2-fluorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)C(=O)COC(=O)C2=C(C=CC(=C2)S(=O)(=O)C)C

DOS

IR

Vibrations