Geometry & MOs

Info

ID:	284602
PubChem CID:	104055089
Reduced:	ClN2S2O4H11C12 (1)
Stoich.:	AB2C2D4E11F12 (1)
Weight, g/mol:	311.997156
ΔH_f, kcal/mol:	-108.45
Dipole, Da:	4.21
IP(EA), eV:	-9.63(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-chloro-4-cyanophenyl)sulfonylamino]pent-4-ynoic acid

Drug info:

PubChemData

Smile

C1CSCC1(C(=O)O)NS(=O)(=O)C2=C(C=C(C=C2)C#N)Cl

DOS

IR

Vibrations