Geometry & MOs

Info

ID:	41769
PubChem CID:	8147060
Reduced:	OSN3C22H28 (1)
Stoich.:	ABC3D22E28 (1)
Weight, g/mol:	408.003464
ΔH_f, kcal/mol:	3.8
Dipole, Da:	7.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.857800
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-chlorobenzoyl)phenyl] 3,4-difluorobenzenesulfonate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@H](C(C)C)[NH2+]CC2=NC3=C(C4=C(S3)CCC4)C(=O)N2

DOS

IR

Vibrations