Geometry & MOs

Info

ID:

401072

PubChem CID:

135049973

Reduced:

NS2C18H20 (1)

Stoich.:

AB2C18D20 (1)

Weight, g/mol:

336.13953

ΔHf, kcal/mol:

49.92

Dipole, Da:

2.49

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.087916

Charge, e:

 0

Chem-info

IUPAC name:

2-(benzenesulfonyl)-2-(3-oxobutyl)cyclooctan-1-one

Drug info:

PubChemData

Smile

CCN(C1CC(=[S+]S1)C2=CC=CC=C2)C3=CC=C(C=C3)C

DOS

IR

Vibrations