Geometry & MOs

Info

ID:	339031
PubChem CID:	127260042
Reduced:	BrSO3H6C8 (2)
Stoich.:	ABC3D6E8 (2)
Weight, g/mol:	433.945236
ΔH_f, kcal/mol:	-153.81
Dipole, Da:	8.04
IP(EA), eV:	-10.14(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(C#CCC2=CC(=CC=C2)S(=O)(=O)O)(Br)Br)S(=O)(=O)O

DOS

IR

Vibrations