Geometry & MOs

Info

ID:	229747
PubChem CID:	87568786
Reduced:	LiSH2C5O5F8 (1)
Stoich.:	ABC2D5E5F8 (1)
Weight, g/mol:	356.12936
ΔH_f, kcal/mol:	-629.53
Dipole, Da:	7.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754395
Charge, e:	0

Chem-info

IUPAC name:

benzyl (1S,2R,4R)-4-methoxy-2-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

[Li].C(=O)(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)O

DOS

IR

Vibrations