TRIMETHYLSILYLBENZENESULFONATE

The Silanol,1,1,1-trimethyl-, 1-benzenesulfonate, with the CAS registry number 17882-06-3 and EINECS registry number 241-833-1, has the systematic name of trimethylsilyl benzenesulfonate. And the molecular formula of the chemical is C₉H₁₄O₃SSi. It is a kind of flammable chemical, therefore, while dealing with it, you should keep it away from sources of ignition, and do not smoking.

The characteristics of Silanol,1,1,1-trimethyl-, 1-benzenesulfonate are as followings: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.76; (5)ACD/BCF (pH 5.5): 74.34; (6)ACD/BCF (pH 7.4): 74.34; (7)ACD/KOC (pH 5.5): 760.39; (8)ACD/KOC (pH 7.4): 760.39; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 51.75 Å²; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 59.95 cm³; (15)Molar Volume: 206.3 cm³; (16)Polarizability: 23.76×10^-24cm³; (17)Surface Tension: 30.2 dyne/cm; (18)Density: 1.116 g/cm³; (19)Flash Point: 111.8 °C; (20)nthalpy of Vaporization: 47.88 kJ/mol; (21)Boiling Point: 261.2 °C at 760 mmHg; (22)Vapour Pressure: 0.019 mmHg at 25°C. 

Preparation of Silanol,1,1,1-trimethyl-, 1-benzenesulfonate: This chemical can be prepared by benzenesulfonic acid methyl ester and iodo-trimethyl-silane. The reaction time is 1 hour with heating, and the yield is about 84%. 

Uses of Silanol,1,1,1-trimethyl-, 1-benzenesulfonate: It can react with trifluoroacetic acid anhydride to produce Phenylsulfonyltrifluoroacetate. The reaction time is 1 hour, and the yield is about 92%.       

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(O[Si](C)(C)C)c1ccccc1
(2)InChI: InChI=1/C9H14O3SSi/c1-14(2,3)12-13(10,11)9-7-5-4-6-8-9/h4-8H,1-3H3
(3)InChIKey: JCUPGHJJFSUZRF-UHFFFAOYAI