Benzenesulfonic acid,4-methyl-, dodecyl ester (10157-76-3)

The Dodecyl 4-methylbenzenesulfonate, with the CAS registry number 10157-76-3, is also called Dodecyl p-toluenesulfonate. It is a kind of white low melting crystals, and should be stored at dry and cool environment. And the molecular formula of the chemical is C₁₉H₃₂O₃S. What's more, while dealing with this chemical, you should avoid contact with skin and eyes.

The characteristics of Dodecyl 4-methylbenzenesulfonate are as followings: (1)ACD/LogP: 7.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.14; (4)ACD/LogD (pH 7.4): 7.14; (5)ACD/BCF (pH 5.5): 158087.95; (6)ACD/BCF (pH 7.4): 158087.95; (7)ACD/KOC (pH 5.5): 183209.72; (8)ACD/KOC (pH 7.4): 183209.72; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 51.75 Å²; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 97.5 cm³; (15)Molar Volume: 335.4 cm³; (16)Polarizability: 38.65×10^-24cm³; (17)Surface Tension: 36.2 dyne/cm; (18)Density: 1.015 g/cm³; (19)Flash Point: 223.8 °C; (20)Enthalpy of Vaporization: 67.75 kJ/mol; (21)Boiling Point: 446.4 °C at 760 mmHg; (22)Vapour Pressure: 9.59E-08 mmHg at 25°C.

Synthesis method: It can be prepared by 4-Methylbenzenesulfonyl and 1-Dodecanol in the menstruum pyridine. The reaction temperature should be below 20°C, and the yield is 88-90%. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(OCCCCCCCCCCCC)c1ccc(cc1)C
(2)InChI: InChI=1/C19H32O3S/c1-3-4-5-6-7-8-9-10-11-12-17-22-23(20,21)19-15-13-18(2)14-16-19/h13-16H,3-12,17H2,1-2H3
(3)InChIKey: QHKNLARMWXIVSM-UHFFFAOYAX