Geometry & MOs

Info

ID:

323208

PubChem CID:

126673640

Reduced:

SF3N4O9C39H41 (1)

Stoich.:

AB3C4D9E39F41 (1)

Weight, g/mol:

407.04973

ΔHf, kcal/mol:

-399.62

Dipole, Da:

1.85

IP(EA), eV:

 -7.83(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(3aS,4R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-yl]benzo[c][5,1,2]benzoxathiazepine 5,5-dioxide

Drug info:

PubChemData

Smile

CN(C1=CC(=C(C=C1)OC)OC)C2=C(NC(=N2)SCC3=C(C=C(C=C3F)C4=CC=C(C=C4)C(=O)NC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)F)C5=CC(=C(C=C5)F)OC

DOS

IR

Vibrations