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Basic Information
CAS No.: 5134-62-3
Name: 1-(TOLUENE-4-SULFONYL)-PIPERIDINE-3-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 5134-62-3 (1-(TOLUENE-4-SULFONYL)-PIPERIDINE-3-CARBOXYLIC ACID)
Formula: C13H17NO4S
Molecular Weight: 283.348
Synonyms: Nipecoticacid, 1-(p-tolylsulfonyl)- (7CI,8CI);1-[(4-methylphenyl)sulfonyl]piperidine-3-carboxylic acid;3-piperidinecarboxylic acid, 1-[(4-methylphenyl)sulfonyl]-;1-(Toluene-4-sulfonyl)-piperidine-3-carboxylic acid;1-[(4-methylphenyl)sulfonyl]-3-piperidinecarboxylic acid;
Density: 1.328 g/cm3
Boiling Point: 477.6 °C at 760 mmHg
Flash Point: 242.6 °C
PSA: 83.06000
LogP: 2.49900
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Specification

The 3-Piperidinecarboxylicacid, 1-[(4-methylphenyl)sulfonyl]-, with the CAS registry number 5134-62-3, has the systematic name and IUPAC name of 1-[(4-methylphenyl)sulfonyl]piperidine-3-carboxylic acid. And the molecular formula of the chemical is C13H17NO4S.

The characteristics of 3-Piperidinecarboxylicacid, 1-[(4-methylphenyl)sulfonyl]- are as followings: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.77; (4)ACD/LogD (pH 7.4): -1.01; (5)ACD/BCF (pH 5.5): 1.14; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.88; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.06 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 71.44 cm3; (15)Molar Volume: 213.3 cm3; (16)Polarizability: 28.32×10-24cm3; (17)Surface Tension: 54.2 dyne/cm; (18)Density: 1.328 g/cm3; (19)Flash Point: 242.6 °C; (20)Enthalpy of Vaporization: 78.11 kJ/mol; (21)Boiling Point: 477.6 °C at 760 mmHg; (22)Vapour Pressure: 6.28E-10 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1ccc(cc1)C)N2CC(C(=O)O)CCC2
(2)InChI: InChI=1/C13H17NO4S/c1-10-4-6-12(7-5-10)19(17,18)14-8-2-3-11(9-14)13(15)16/h4-7,11H,2-3,8-9H2,1H3,(H,15,16)
(3)InChIKey: IZPMTGWZPCZFNW-UHFFFAOYAP