Geometry & MOs

Info

ID:	2690
PubChem CID:	8273
Reduced:	SBr2O5H16C21 (1)
Stoich.:	AB2C5D16E21 (1)
Weight, g/mol:	539.90647
ΔH_f, kcal/mol:	-137.33
Dipole, Da:	6.5
IP(EA), eV:	-9.22(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-methylphenol

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br

DOS

IR

Vibrations