Geometry & MOs

Info

ID:	407400
PubChem CID:	135080026
Reduced:	SN2O4H10C12 (1)
Stoich.:	AB2C4D10E12 (1)
Weight, g/mol:	329.072179
ΔH_f, kcal/mol:	-53.69
Dipole, Da:	5.05
IP(EA), eV:	-9.69(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-ethynyl-4-[(4-methylphenyl)sulfonylamino]benzoate

Drug info:

PubChemData

Smile

COC(=O)C#CC1=C(C=C(C=C1)C#N)NS(=O)(=O)C

DOS

IR

Vibrations