Geometry & MOs

Info

ID:	243548
PubChem CID:	99226743
Reduced:	ClFSN2O3H10C18 (1)
Stoich.:	ABCD2E3F10G18 (1)
Weight, g/mol:	364.036522
ΔH_f, kcal/mol:	-50.74
Dipole, Da:	8.72
IP(EA), eV:	-9.48(-1.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-carbamoylphenyl) 3-methylsulfonyl-5-nitrobenzoate

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C#N)Cl)OC(=O)C2=CN=C(S2)C3=CC=CC=C3F

DOS

IR

Vibrations