Geometry & MOs

Info

ID:	141129
PubChem CID:	52820948
Reduced:	BrN2O2C20H23 (1)
Stoich.:	AB2C2D20E23 (1)
Weight, g/mol:	330.05375
ΔH_f, kcal/mol:	-39.53
Dipole, Da:	3.44
IP(EA), eV:	-9.11(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-methylphenyl) 4-methyl-3-(trifluoromethyl)benzenesulfonate

Drug info:

PubChemData

Smile

C[C@H](C(=O)NCC1=CC=CC=C1)N2CCO[C@@H](C2)C3=CC(=CC=C3)Br

DOS

IR

Vibrations