Geometry & MOs

Info

ID:	1920
PubChem CID:	5345
Reduced:	SBr2H5O5C10 (2)
Stoich.:	AB2C5D5E10 (2)
Weight, g/mol:	793.64079
ΔH_f, kcal/mol:	-316.28
Dipole, Da:	4.29
IP(EA), eV:	-10.1(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O

DOS

IR

Vibrations