Geometry & MOs

Info

ID:	150795
PubChem CID:	53790491
Reduced:	SO2C12H18 (1)
Stoich.:	AB2C12D18 (1)
Weight, g/mol:	887.04941
ΔH_f, kcal/mol:	-94.64
Dipole, Da:	2.05
IP(EA), eV:	-9.01(0.31)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CC(CSCCO)O

DOS

IR

Vibrations