Geometry & MOs

Info

ID:	14810
PubChem CID:	421079
Reduced:	ClFSO4N5C21H25 (1)
Stoich.:	ABCD4E5F21G25 (1)
Weight, g/mol:	497.129981
ΔH_f, kcal/mol:	-151.7
Dipole, Da:	7.09
IP(EA), eV:	-9.04(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[2-chloro-5-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butoxy]benzenesulfonyl fluoride

Drug info:

PubChemData

Smile

CC1(N=C(N=C(N1C2=CC(=C(C=C2)Cl)OCCCCOC3=CC=C(C=C3)S(=O)(=O)F)N)N)C

DOS

IR

Vibrations