Geometry & MOs

Info

ID:	159463
PubChem CID:	57280254
Reduced:	SN2O6H12C13 (1)
Stoich.:	AB2C6D12E13 (1)
Weight, g/mol:	685.064728
ΔH_f, kcal/mol:	-134.8
Dipole, Da:	6.66
IP(EA), eV:	-9.92(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[2-(benzenesulfonyl)-6-[2-(4-hydroxyphenyl)sulfonylphenoxy]phenoxy]-1,3,5-triazin-2-yl]sulfanyl]phenol

Drug info:

PubChemData

Smile

C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)C2=C(NC=C2)CCC(=O)O

DOS

IR

Vibrations