Geometry & MOs

Info

ID:	52905
PubChem CID:	14709182
Reduced:	F2H15C20 (1)
Stoich.:	A2B15C20 (1)
Weight, g/mol:	440.132731
ΔH_f, kcal/mol:	37.24
Dipole, Da:	2.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.097967
Charge, e:	0

Chem-info

IUPAC name:

[3-methyl-2-[1-(4-methylphenyl)sulfonyloxyethyl]butyl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC1=C([C+](C=C2C=CC=CC2=C1)C)C3=C4C(=CC=C3)C4(F)F

DOS

IR

Vibrations