Ethyl 2-(4-acetamidophenyl)sulfonylacetate (88881-74-7)

The Ethyl 2-(4-acetamidophenyl)sulfonylacetate, with the cas registry number 88881-74-7, has the systematic name of ethyl {[4-(acetylamino)phenyl]sulfonyl}acetate. And the molecular formula of the chemical is C₁₂H₁₅NO₅S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 89.13 Å²; (7)Index of Refraction: 1.547; (8)Molar Refractivity: 68.97 cm³; (9)Molar Volume: 217.2 cm³; (10)Polarizability: 27.34×10^-24cm³; (11)Surface Tension: 51 dyne/cm; (12)Density: 1.313 g/cm³; (13)Flash Point: 275.8 °C; (14)Enthalpy of Vaporization: 80.81 kJ/mol; (15)Boiling Point: 532.4 °C at 760 mmHg; (16)Vapour Pressure: 2.05E-11 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1ccc(NC(=O)C)cc1)CC(=O)OCC
(2)InChI: InChI=1/C12H15NO5S/c1-3-18-12(15)8-19(16,17)11-6-4-10(5-7-11)13-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,14)
(3)InChIKey: PCIPTNIPCSLGLF-UHFFFAOYAZ