Geometry & MOs

Info

ID:	593
PubChem CID:	3047
Reduced:	NS2O3H5C8 (2)
Stoich.:	AB2C3D5E8 (2)
Weight, g/mol:	453.942171
ΔH_f, kcal/mol:	-105.88
Dipole, Da:	2.51
IP(EA), eV:	-9.21(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-isothiocyanato-2-[2-(2-sulfo-4-thiocyanatophenyl)ethenyl]benzenesulfonic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)C=CC2=C(C=C(C=C2)SC#N)S(=O)(=O)O

DOS

IR

Vibrations