Absorption, steady state and time resolved fluorescence spectra of 4,4′-sulfonyldiphenol (SDP), 3,3'-dimethyl 4,4′-sulfonyldiphenol (DMSP), 4,4′-sulfonyldibenzoic acid (SDBA) were studied in the presence of α-and β-cyclodextrins. Both in water and CD, SDP and SDBA exhibit two emission maxima while DMSP exhibit three emission maxima. In β-CD, the rate of enhancement of longer wavelength (LW) emission is higher than that of shorter wavelength (SW) band, where as in α-CD the enhancement of SW is larger than that of LW. The normal Stokes shifted band was originated from the locally excited state and the large Stokes shifted band was due to the emission form a TICT state. In these molecules, the presence of OH or COOH groups at para position of the aromatic rings increase the coplanar geometry in the excited state. Semi-empirical quantum-mechanical calculations were also carried out to assign the encapsulation of the SDP, DMSP and SDBA. PM3 calculations show that most of the SDBA values are different from SDP and DMSP because the values are dependent on the size of the CD cavities and nature of the functional group of the guest.