Geometry & MOs

Info

ID:	339030
PubChem CID:	127260041
Reduced:	NSF5O5H6C18 (1)
Stoich.:	ABC5D5E6F18 (1)
Weight, g/mol:	523.84216
ΔH_f, kcal/mol:	-282.39
Dipole, Da:	10.78
IP(EA), eV:	-9.46(-2.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1,1-dibromo-4-(3-sulfophenyl)but-2-ynyl]benzenesulfonic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C3C(=C2F)OC4=C(C(=O)C(=C(C4=N3)F)F)F)F

DOS

IR

Vibrations