Geometry & MOs

Info

ID:	46212
PubChem CID:	10523226
Reduced:	OSN2F3C12H14 (1)
Stoich.:	ABC2D3E12F14 (1)
Weight, g/mol:	369.98744
ΔH_f, kcal/mol:	-189.88
Dipole, Da:	8.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759169
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-2-(4-bromophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CCCC[N+]1=C(SC2=C1C=CC(=C2)OC(F)(F)F)N

DOS

IR

Vibrations