4-[(4-Methylphenyl)sulfonyl]piperidine hydrochloride (676527-73-4)

The 4-[(4-Methylphenyl)sulfonyl]piperidine hydrochloride, with the CAS registry number 676527-73-4, is also called Piperidine, 4-[(4-methylphenyl)sulfonyl]-, hydrochloride (1:1). It should be stored at dry and cool environment. And the molecular formula of the chemical is C₁₂H₁₇NO₂S^.HCl.

The characteristics of 4-[(4-Methylphenyl)sulfonyl]piperidine hydrochloride are as followings: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.73; (4)ACD/LogD (pH 7.4): -0.75; (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): 1.05; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.76 Å² ; (13)Flash Point: 206 °C; (14)Enthalpy of Vaporization: 67.04 kJ/mol; (15)Boiling Point: 417 °C at 760 mmHg; (16)Vapour Pressure: 3.65E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1ccc(cc1)C)C2CCNCC2.Cl
(2)InChI: InChI=1/C12H17NO2S.ClH/c1-10-2-4-11(5-3-10)16(14,15)12-6-8-13-9-7-12;/h2-5,12-13H,6-9H2,1H3;1H
(3)InChIKey: HGXSRSRLEBTQIH-UHFFFAOYAJ