Geometry & MOs

Info

ID:	163734
PubChem CID:	58874719
Reduced:	NO2F3H10C19 (1)
Stoich.:	AB2C3D10E19 (1)
Weight, g/mol:	445.059564
ΔH_f, kcal/mol:	-108.92
Dipole, Da:	5.31
IP(EA), eV:	-9.22(-1.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)C(F)(F)F)C#CC2=CC(=CC=C2)N3C(=O)C=CC3=O

DOS

IR

Vibrations