Geometry & MOs

Info

ID:	124712
PubChem CID:	50893547
Reduced:	SCl2N2F3O5H11C16 (1)
Stoich.:	AB2C2D3E5F11G16 (1)
Weight, g/mol:	498.94675
ΔH_f, kcal/mol:	-246.99
Dipole, Da:	2.07
IP(EA), eV:	-10.26(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[N-(4-bromophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]butanoic acid

Drug info:

PubChemData

Smile

CC(C(=O)Cl)N(C1=C(C=CC(=C1)C(F)(F)F)Cl)S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-]

DOS

IR

Vibrations