Geometry & MOs

Info

ID:	32895
PubChem CID:	7849219
Reduced:	SN2O5C21H26 (1)
Stoich.:	AB2C5D21E26 (1)
Weight, g/mol:	349.062008
ΔH_f, kcal/mol:	-191.86
Dipole, Da:	5.36
IP(EA), eV:	-8.97(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=N2)SC[C@H]3CCCCO3)C[C@@H]4CCCO4

DOS

IR

Vibrations