3H-Pyrazol-3-one,2,4-dihydro-2-[4-[(2-hydroxyethyl)sulfonyl]phenyl]-5-methyl- (21951-34-8)

The 2,4-Dihydro-2-[4-[(2-hydroxyethyl)sulphonyl]phenyl]-5-methyl-3H-pyrazol-3-one with the cas number 21951-34-8 is also called 1-[4-(2-Hydroxyethyl)sulfonylphenyl]-3-methyl-1H-pyrazol-5(4H)-one. The IUPAC name is 2-[4-(2-hydroxyethylsulfonyl)phenyl]-5-methyl-4H-pyrazol-3-one. Its EINECS registry number is 244-678-8. The molecular formula is C₁₂H₁₄N₂O₄S.

The properties of the chemical are: (1)ACD/LogP: -1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.63; (4)ACD/LogD (pH 7.4): -1.63; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.1; (8)ACD/KOC (pH 7.4): 3.1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 84.42 Å²; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 71.03 cm³; (15)Molar Volume: 198.3 cm³; (16)Polarizability: 28.15×10^-24cm³; (17)Surface Tension: 57.8 dyne/cm; (18)Enthalpy of Vaporization: 91.92 kJ/mol; (19)Vapour Pressure: 1.59×10^-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c2ccc(N1/N=C(\CC1=O)C)cc2)CCO
(2)InChI: InChI=1/C12H14N2O4S/c1-9-8-12(16)14(13-9)10-2-4-11(5-3-10)19(17,18)7-6-15/h2-5,15H,6-8H2,1H3
(3)InChIKey: HYQYPARBQHUKAB-UHFFFAOYAP