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Name |
Heptadecanoic acid,17-[[(4-methylphenyl)sulfonyl]oxy]- |
EINECS | N/A |
CAS No. | 76298-42-5 | Density | 1.068 g/cm3 |
PSA | 89.05000 | LogP | 7.71720 |
Solubility | N/A | Melting Point |
79-81°C |
Formula | C24H40O5S | Boiling Point | 580.6 °C at 760 mmHg |
Molecular Weight | 440.645 | Flash Point | 304.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
17-Hydroxyheptadecanoicacid tosylate;17-{[(4-Methylphenyl)sulfonyl]oxy}heptadecanoic acid;17-(4-Toluenesulphonyloxy)heptadecanoic acid;17-(p-Toluenesulfonyloxy)heptadecanoic acid; |
Article Data | 1 |
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