Geometry & MOs

Info

ID:

47473

PubChem CID:

10533092

Reduced:

OS2N6C16H18 (2)

Stoich.:

AB2C6D16E18 (2)

Weight, g/mol:

750.123881

ΔHf, kcal/mol:

177.91

Dipole, Da:

6.59

IP(EA), eV:

 -8.71(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC1=NN=C(S1)/N=C(/N2N=C(SC2C3=CC=CC=C3OC)C)\N4CCN(CC4)/C(=N\C5=NN=C(S5)C)/N6N=C(SC6C7=CC=CC=C7OC)C

DOS

IR

Vibrations