(PHENYLSULPHONYL)ACETIC ACID

The CAS register number of Acetic acid,2-(phenylsulfonyl)- is 3959-23-7. It also can be called as (Phenylsulfonyl)acetic acid and the IUPAC name about this chemical is 2-(benzenesulfonyl)acetic acid. The molecular formula about this chemical is C₈H₈O₄S and the molecular weight is 200.21.

Physical properties about Acetic acid,2-(phenylsulfonyl)- are: (1)ACD/LogP: 0.47; (2)ACD/LogD (pH 5.5): -2.44; (3)ACD/LogD (pH 7.4): -3.25; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 68.82Ų; (12)Index of Refraction: 1.566; (13)Molar Refractivity: 46.48 cm³; (14)Molar Volume: 142.3 cm³; (15)Polarizability: 18.42x10^-24cm³; (16)Surface Tension: 53.8 dyne/cm; (17)Flash Point: 227.3 °C; (18)Enthalpy of Vaporization: 74.96 kJ/mol; (19)Boiling Point: 452.2 °C at 760 mmHg; (20)Vapour Pressure: 5.77E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by phenylsulfanyl-acetic acid. This reaction will need reagent 30percent H₂O₂.

Uses of Acetic acid,2-(phenylsulfonyl)-: it can be used to produce methanesulfonyl-benzene at heating. This reaction will need reagent benzylamine, 2-methylcyclopentanone and solvent acetic acid with reaction time of 2 hours. The yield is about 91%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccccc1)CC(=O)O
(2)InChI: InChI=1/C8H8O4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
(3)InChIKey: YTEFAALYDTWTLB-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C8H8O4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
(5)Std. InChIKey: YTEFAALYDTWTLB-UHFFFAOYSA-N