DI-P-TOLYL SULFONE

The Benzene,1,1'-sulfonylbis[4-methyl-, with the CAS registry number 599-66-6, is also known as 1,1'-Sulfonylbis(4-methylbenzene). It belongs to the product categories of Organic Building Blocks; Sulfones; Sulfur Compounds. Its EINECS number is 209-969-6. This chemical's molecular formula is C₁₄H₁₄O₂S and molecular weight is 246.32. What's more, its systematic name is 1,1'-sulfonylbis(4-methylbenzene). When you are using this chemical, please be cautious about it. Do not breathe dust. What's more, you should avoid contact with skin and eyes.

Physical properties of Benzene,1,1'-sulfonylbis[4-methyl- are: (1)ACD/LogP: 3.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.32; (4)ACD/LogD (pH 7.4): 3.32; (5)ACD/BCF (pH 5.5): 196.48; (6)ACD/BCF (pH 7.4): 196.48; (7)ACD/KOC (pH 5.5): 1524.62; (8)ACD/KOC (pH 7.4): 1524.62; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.52 Å²; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 69.52 cm³; (15)Molar Volume: 210.3 cm³; (16)Polarizability: 27.56×10^-24cm³; (17)Surface Tension: 41.4 dyne/cm; (18)Density: 1.171 g/cm³; (19)Flash Point: 233 °C; (20)Enthalpy of Vaporization: 62.26 kJ/mol; (21)Boiling Point: 397.4 °C at 760 mmHg; (22)Vapour Pressure: 3.64E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by di-p-tolyl-sulfane at the temperature of 40°C. This reaction will need reagent N-trifluoromethanesulfonyl-4-(diacetoxyiodo)pyrrazole and solvents CHCl₃, H₂O with the reaction time of 72 hours. The yield is about 95%.

Uses of Benzene,1,1'-sulfonylbis[4-methyl-: it can be used to produce 4,4'-sulfonyl-bis-toluene-2-sulfonyl chloride at the temperature of 100°C. It will need reagent HSO₃Cl. The yield is about 75%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(cc1)C)c2ccc(cc2)C
(2)Std. InChI: InChI=1S/C14H14O2S/c1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14/h3-10H,1-2H3
(3)Std. InChIKey: WEAYCYAIVOIUMG-UHFFFAOYSA-N