Geometry & MOs

Info

ID:	312045
PubChem CID:	126602148
Reduced:	SO5N6C30H40 (1)
Stoich.:	AB5C6D30E40 (1)
Weight, g/mol:	344.12936
ΔH_f, kcal/mol:	-121.33
Dipole, Da:	5.64
IP(EA), eV:	-9.23(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[3-(4-methylphenyl)sulfonyloxypropoxy]acetate

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)C(C4=CC(=NO4)OCCN5CC[C@H](C5)N)C(C)C)O

DOS

IR

Vibrations