Geometry & MOs

Info

ID:	338957
PubChem CID:	127259968
Reduced:	NS2O6H21C22 (1)
Stoich.:	AB2C6D21E22 (1)
Weight, g/mol:	403.018429
ΔH_f, kcal/mol:	-102.48
Dipole, Da:	10.71
IP(EA), eV:	-8.71(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-hydroxyphenyl)sulfanyl-5-nitrophenyl] benzenesulfonate

Drug info:

PubChemData

Smile

CCCCOC1=CC=C(C=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])OS(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations