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Cas Database |
| Name |
1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)- |
EINECS | 253-306-3 |
| CAS No. | 37002-45-2 | Density | 1.275 g/cm3 |
| PSA | 121.96000 | LogP | 5.09590 |
| Solubility | N/A | Melting Point |
90-92 °C(lit.) |
| Formula | C21H26O8S2 | Boiling Point | 608.3 °C at 760 mmHg |
| Molecular Weight | 470.565 | Flash Point | 321.7 °C |
| Transport Information | N/A | Appearance | white to cream crystalline powder |
| Safety | 24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
(2S,3S)-(-)-2,3-O-Isopropylidene-1,4-di-O-tosyl-L-threitol;(4S,5S)-2,2-Dimethyl-4,5-bis[(4-toluenesulfonyloxy)methyl]-1,3-dioxolane;(4S-trans)-2,2-Dimethyl-4,5-bis[(4-methylphenylsulfonyloxy)methyl]-1,3-dioxolane;(S,S)-(-)-1,4-Di-O-tosyl-2,3-O-isopropylidene-L-threitol;1,4-Di-O-tosyl-2,3-O-isopropylidene-L-threitol;4-Methylbenzenesulfonic acid[(4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-diyl]bis(methylene) ester;(S,S)-(-)-2,3-O-Isopropylidenethreitol 1,4-ditosylate;1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, bis(4-methylbenzenesulfonate),(4S-trans)-;1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-, bis(4-methylbenzenesulfonate), (4S,5S)- (9CI); |
Article Data | 22 |
1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)- Specification
The 1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)- is an organic compound with the formula C21H26O8S2. The IUPAC name of this chemical is [(4S,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate. With the CAS registry number 37002-45-2 and EINECS 253-306-3, it is also named as (4S-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate). The product's categories are Biochemistry; Dioxanes & Dioxolanes; Dioxolanes; O-Substituted Sugars; Sugar Alcohols; Sugars. It is white to cream crystalline powder which should be sealed in the container and stored in the cool, well-ventilated and dry place at the temperature of 0-6 °C.
The other characteristics of 1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)- can be summarized as: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.03; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 118.17; (6)ACD/BCF (pH 7.4): 118.17; (7)ACD/KOC (pH 5.5): 1059.5; (8)ACD/KOC (pH 7.4): 1059.5; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 121.96 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 115.65 cm3; (15)Molar Volume: 368.9 cm3; (16)Polarizability: 45.84×10-24 cm3; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.275 g/cm3; (19)Flash Point: 321.7 °C; (20)Enthalpy of Vaporization: 87.06 kJ/mol; (21)Boiling Point: 608.3 °C at 760 mmHg; (22)Vapour Pressure: 4.31E-14 mmHg at 25°C.
Uses of 1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-: It can be used to produce (2S,3S)-3-isopropoxy-butan-2-ol. This reaction needs reagent LiAlH4 and solvent diethyl ether by heating. The reaction time is 24 hours. The yield is 84.5%.
, (4S,5S)-.gif)
People can use the following data to convert to the molecule structure.
1. SMILES:O=S(=O)(OC[C@@H]2OC(O[C@H]2COS(=O)(=O)c1ccc(cc1)C)(C)C)c3ccc(cc3)C
2. InChI:InChI=1/C21H26O8S2/c1-15-5-9-17(10-6-15)30(22,23)26-13-19-20(29-21(3,4)28-19)14-27-31(24,25)18-11-7-16(2)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m0/s1
3. InChIKey:KPFDKWNWYAXRNJ-PMACEKPBBH
4. Std. InChI:InChI=1S/C21H26O8S2/c1-15-5-9-17(10-6-15)30(22,23)26-13-19-20(29-21(3,4)28-19)14-27-31(24,25)18-11-7-16(2)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m0/s1
5. Std. InChIKey:KPFDKWNWYAXRNJ-PMACEKPBSA-N
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