-
Name
1,2,3,4-TETRA-O-ACETYL-6-O-TOSYL-BETA-D-GLUCOPYRANOSE
- EINECS
- CAS No. 6619-10-9
- Article Data5
- CAS DataBase
- Density 1.38 g/cm3;
- Solubility
- Melting Point
- Formula C21H26O12S
- Boiling Point 574.8 °C at 760 mmHg
- Molecular Weight 502.496
- Flash Point 301.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Glucopyranose,1,2,3,4-tetraacetate 6-p-toluenesulfonate, b-D- (6CI,8CI);NSC 25298;NSC 271947;1,2,3,4-Tetra-O-acetyl-6-O-tosyl-beta-D-glucopyranose;
- PSA 166.18000
- LogP 1.86420
beta-D-Glucopyranose,1,2,3,4-tetraacetate 6-(4-methylbenzenesulfonate) Specification
The IUPAC name of beta-D-Glucopyranose,1,2,3,4-tetraacetate 6-(4-methylbenzenesulfonate) is [4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate. With the CAS registry number 6619-10-9, it is also named as 1,2,3,4-Tetra-O-acetyl-6-O-tosyl-beta-D-glucopyranose. In addition, its molecular formula is C21H26O12S and its molecular weight is 502.49.
The other characteristics of beta-D-Glucopyranose,1,2,3,4-tetraacetate 6-(4-methylbenzenesulfonate) can be summarized as: (1)ACD/LogP: 2.83; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 12; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 12; (6)Polar Surface Area: 166.18 Å2; (7)Index of Refraction: 1.54; (8)Molar Refractivity: 113.78 cm3; (9)Molar Volume: 362.1 cm3; (10)Polarizability: 45.1×10-24cm3; (11)Surface Tension: 54.8 dyne/cm; (12)Density: 1.38 g/cm3; (13)Flash Point: 301.4 °C; (14)Enthalpy of Vaporization: 86.11 kJ/mol; (15)Boiling Point: 574.8 °C at 760 mmHg; (16)Vapour Pressure: 3.25E-13 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COS(=O)(=O)c2ccc(cc2)C)C
(2)InChI: InChI=1/C21H26O12S/c1-11-6-8-16(9-7-11)34(26,27)28-10-17-18(29-12(2)22)19(30-13(3)23)20(31-14(4)24)21(33-17)32-15(5)25/h6-9,17-21H,10H2,1-5H3
(3)InChIKey: IWKNNNHECVVJTH-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C21H26O12S/c1-11-6-8-16(9-7-11)34(26,27)28-10-17-18(29-12(2)22)19(30-13(3)23)20(31-14(4)24)21(33-17)32-15(5)25/h6-9,17-21H,10H2,1-5H3
(5)Std. InChIKey: IWKNNNHECVVJTH-UHFFFAOYSA-N
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