Geometry & MOs

Info

ID:	127825
PubChem CID:	51018448
Reduced:	SCl2N4C26H36 (1)
Stoich.:	AB2C4D26E36 (1)
Weight, g/mol:	298.051109
ΔH_f, kcal/mol:	6.92
Dipole, Da:	8.56
IP(EA), eV:	-8.59(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2R,5S)-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-en-4-yl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

C1CCN(C1)C2=CC=[N+](C=C2)[C@@H]3CC[C@H]4[C@H](CC[C@@H]3S4)[N+]5=CC=C(C=C5)N6CCCC6.[Cl-].[Cl-]

DOS

IR

Vibrations