Geometry & MOs

Info

ID:	89827
PubChem CID:	49964848
Reduced:	SN3O4H14C16 (1)
Stoich.:	AB3C4D14E16 (1)
Weight, g/mol:	480.124274
ΔH_f, kcal/mol:	-5.38
Dipole, Da:	5.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.140609
Charge, e:	0

Chem-info

IUPAC name:

[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenyl] benzenesulfonate

Drug info:

PubChemData

Smile

C[N+]1=CC=CC2=C1C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations