Geometry & MOs

Info

ID:	233433
PubChem CID:	90944399
Reduced:	S2O5C8H9 (1)
Stoich.:	A2B5C8D9 (1)
Weight, g/mol:	462.04448
ΔH_f, kcal/mol:	-174.33
Dipole, Da:	6.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770423
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R,5R)-2-[(6-bromo-7-chloro-3H-inden-1-yl)oxy]-6-(hydroxymethyl)-2,3,5,6-tetramethyloxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)S(=O)(=O)OS(=O)[O-]

DOS

IR

Vibrations