Geometry & MOs

Info

ID:	12002
PubChem CID:	125781
Reduced:	NaSO6H17C19 (1)
Stoich.:	ABC6D17E19 (1)
Weight, g/mol:	396.064354
ΔH_f, kcal/mol:	-246.14
Dipole, Da:	13.47
IP(EA), eV:	-9.41(-2.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

sodium;1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-sulfonate

Drug info:

PubChemData

Smile

CC1=C(OC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C)S(=O)(=O)[O-].[Na+]

DOS

IR

Vibrations