4-Methylsulphonylbenzoic acid

Details:

The IUPAC name of this chemical is 4-methylsulfonylbenzoic acid. With the CAS registry number 4052-30-6 and EINECS 223-756-5, it is also named as Benzoic acid, 4-(methylsulfonyl)-. The product's categories are Acids and Derivatives; Boron, Nitrile, Thio & TM-Cpds; Organic Acids; Carbonyl Compounds; Carboxylic Acids. It is white powder which is harmful if swallowed. So people should avoid contact with skin and eyes. In addition, this chemical should be sealed in the container, stored in the well-ventilated and dry place and avoided direct sunshine.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.3; (4)ACD/LogD (pH 7.4): -2.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 68.82 Å²; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 46.47 cm³; (15)Molar Volume: 143.7 cm³; (16)Polarizability: 18.42×10^-24 cm³; (17)Surface Tension: 50.8 dyne/cm; (18)Density: 1.392 g/cm³; (19)Flash Point: 215.3 °C; (20)Enthalpy of Vaporization: 72.54 kJ/mol; (21)Boiling Point: 432.4 °C at 760 mmHg; (22)Vapour Pressure: 3.03E-08 mmHg at 25°C.

Preparation of 4-Methylsulphonylbenzoic acid: It can be obtained by 4-methylsulfanyl-benzaldehyde. This reaction needs reagent sodium perborate tetrahydrate and solvent acetic acid at temperature of 40-50 °C. The yield is 90%.

Uses of 4-Methylsulphonylbenzoic acid: It can react with (1R)-menthol to get (1S,2S,5R)-1-[4-(methylsulfonyl)benzoyl]-2-(1-methylethyl)-5-methylcyclohexan-1-ol. This reaction needs reagents PPh₃, EtO₂CN=NCO₂Et and solvent benzene. The yield is 61%.

People can use the following data to convert to the molecule structure.
1. SMILES:O=S(=O)(c1ccc(C(=O)O)cc1)C
2. InChI:InChI=1/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) 
3. InChIKey:AJBWNNKDUMXZLM-UHFFFAOYAZ