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76298-42-5

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Basic Information
CAS No.: 76298-42-5
Name: 17-(P-TOLUENESULFONYLOXY)HEPTADECANOIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 76298-42-5 (17-(P-TOLUENESULFONYLOXY)HEPTADECANOIC ACID)
Formula: C24H40O5S
Molecular Weight: 440.645
Synonyms: 17-Hydroxyheptadecanoicacid tosylate;17-{[(4-Methylphenyl)sulfonyl]oxy}heptadecanoic acid;17-(4-Toluenesulphonyloxy)heptadecanoic acid;17-(p-Toluenesulfonyloxy)heptadecanoic acid;
Density: 1.068 g/cm3
Melting Point: 79-81°C
Boiling Point: 580.6 °C at 760 mmHg
Flash Point: 304.9 °C
Hazard Symbols: IrritantXi
PSA: 89.05000
LogP: 7.71720
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Specification

The Heptadecanoic acid,17-[[(4-methylphenyl)sulfonyl]oxy]-, with the CAS registry number 76298-42-5, has the systematic nane of 17-{[(4-methylphenyl)sulfonyl]oxy}heptadecanoic acid. It is also called 17-(p-Toluenesulfonyloxy)heptadecanoic acid. And the molecular formula of the chemical is C24H40O5S.

The characteristics of Heptadecanoic acid,17-[[(4-methylphenyl)sulfonyl]oxy]- are as followings: (1)ACD/LogP: 7.70; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.9; (4)ACD/LogD (pH 7.4): 5.11; (5)ACD/BCF (pH 5.5): 66554.7; (6)ACD/BCF (pH 7.4): 1067.7; (7)ACD/KOC (pH 5.5): 58578.58; (8)ACD/KOC (pH 7.4): 939.75; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 78.05 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 122.31 cm3; (15)Molar Volume: 412.5 cm3; (16)Polarizability: 48.48×10-24cm3; (17)Surface Tension: 41.2 dyne/cm; (18)Density: 1.068 g/cm3; (19)Flash Point: 304.9 °C; (20)Enthalpy of Vaporization: 91.34 kJ/mol; (21)Boiling Point: 580.6 °C at 760 mmHg; (22)Vapour Pressure: 2.55E-14 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(OCCCCCCCCCCCCCCCCC(=O)O)c1ccc(cc1)C
(2)InChI: InChI=1/C24H40O5S/c1-22-17-19-23(20-18-22)30(27,28)29-21-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24(25)26/h17-20H,2-16,21H2,1H3,(H,25,26)
(3)InChIKey: XJXKIEVCUXQWDZ-UHFFFAOYAA