Geometry & MOs

Info

ID:	14865
PubChem CID:	423037
Reduced:	S2N3O9H15C23 (1)
Stoich.:	A2B3C9D15E23 (1)
Weight, g/mol:	541.024971
ΔH_f, kcal/mol:	-4.26
Dipole, Da:	2.56
IP(EA), eV:	-8.37(-3.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4aH-benzo[b]thioxanthene;2,4,6-trinitrobenzenesulfonic acid

Drug info:

PubChemData

Smile

C1=CC=C2C=C3C(=CC2=C1)C=C4C=CC=CC4S3.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations