Geometry & MOs

Info

ID:

227668

PubChem CID:

87562197

Reduced:

ClKSN2H3O3C4 (1)

Stoich.:

ABCD2E3F3G4 (1)

Weight, g/mol:

282.05375

ΔHf, kcal/mol:

-146.22

Dipole, Da:

7.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.862309

Charge, e:

 0

Chem-info

IUPAC name:

4-[3-(trifluoromethyl)phenyl]butane-1-sulfonic acid

Drug info:

PubChemData

Smile

C1=C(C(=NC=N1)Cl)S(=O)(=O)O.[K]

DOS

IR

Vibrations