Geometry & MOs

Info

ID:

406125

PubChem CID:

135076600

Reduced:

SO3H5C19F20 (2)

Stoich.:

AB3C5D19E20 (2)

Weight, g/mol:

503.026407

ΔHf, kcal/mol:

-2125.26

Dipole, Da:

0.91

IP(EA), eV:

 -9.66(-1.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-chloro-1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

C1=CC2=C(C=CC(=C2C3=C(C=CC4=C3C=CC(=C4)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C=C1C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

DOS

IR

Vibrations