Geometry & MOs

Info

ID:	402235
PubChem CID:	135055099
Reduced:	BN3O3C24H36 (1)
Stoich.:	AB3C3D24E36 (1)
Weight, g/mol:	495.99556
ΔH_f, kcal/mol:	-117.97
Dipole, Da:	5.08
IP(EA), eV:	-8.65(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(Z)-1-bromo-3,3,3-trifluoro-1-(4-phenylphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)/C(=C(/C2=CC=CC=C2)\C3=CN(N=C3)OCCCN(C)C)/CC

DOS

IR

Vibrations