Geometry & MOs

Info

ID:	11276
PubChem CID:	112889
Reduced:	NaSO5H17C21 (1)
Stoich.:	ABC5D17E21 (1)
Weight, g/mol:	404.069439
ΔH_f, kcal/mol:	-183.08
Dipole, Da:	14.18
IP(EA), eV:	-6.96(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

sodium;4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-methylphenolate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4)[O-])C)O.[Na+]

DOS

IR

Vibrations