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Diacetonefructose chlorosulfate
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Name

Diacetonefructose chlorosulfate

 EINECS N/A
CAS No. 150609-95-3 Density 1.371 g/cm3
PSA 97.90000 LogP 1.96550
Solubility N/A Melting Point N/A
Formula C12H19ClO8S Boiling Point 406.3 °C at 760 mmHg
Molecular Weight 358.797 Flash Point 199.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 150609-95-3 (Diacetonefructose chlorosulfate) Hazard Symbols N/A
Synonyms

b-D-Fructopyranose,2,3:4,5-bis-O-(1-methylethylidene)-, chlorosulfate (9CI);2,3:4,5-Bis-O-(1-methylethylidene)-b-D-fructopyranose sulfonyl chloride;

Article Data 11

Diacetonefructose chlorosulfate Synthetic route

20880-92-6

2,3;4,5-di-O-isopropylidene-β-D-fructopyranose

150609-95-3

2,3,4,5-bis-O-(1-methylethylidene)-β-D-fructopyranose chlorosulfonic acid ester

Conditions
ConditionsYield
With sulfuryl dichloride In dichloromethane; toluene at -5 - 20℃; for 6h; Temperature; Reagent/catalyst; Inert atmosphere;95.9%
With pyridine; sulfuryl dichloride In 1,2-dichloro-ethane at -20 - 25℃; for 2 - 7h; Product distribution / selectivity;94%
With pyridine; sulfuryl dichloride In dichloromethane; toluene at -10 - 20℃; for 3h; Temperature;93.7%
7660-25-5

D-fructose

150609-95-3

2,3,4,5-bis-O-(1-methylethylidene)-β-D-fructopyranose chlorosulfonic acid ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: zinc(II) chloride / 2 h / 58 °C
2: sulfuryl dichloride; 1H-imidazole / dichloromethane / 2.5 h / 0 °C / Molecular sieve
View Scheme
150609-95-3

2,3,4,5-bis-O-(1-methylethylidene)-β-D-fructopyranose chlorosulfonic acid ester

97240-79-4

topiramate

Conditions
ConditionsYield
With ammonia In tetrahydrofuran; hexane at 20℃; for 3h; Solvent; Temperature;96.7%
With ammonia In tetrahydrofuran; Petroleum ether at 20℃; for 3h; Solvent;95.2%
With pyridine; SULFAMIDE In 5,5-dimethyl-1,3-cyclohexadiene at 128 - 133℃; for 3h;91.1%
150609-95-3

2,3,4,5-bis-O-(1-methylethylidene)-β-D-fructopyranose chlorosulfonic acid ester

20880-92-6

2,3;4,5-di-O-isopropylidene-β-D-fructopyranose

Conditions
ConditionsYield
With ammonia In dichloromethane at 20 - 30℃; Temperature; Solvent;90.7%
100-46-9

benzylamine

150609-95-3

2,3,4,5-bis-O-(1-methylethylidene)-β-D-fructopyranose chlorosulfonic acid ester

N-benzyl topiramate

Conditions
ConditionsYield
In tetrahydrofuran at 23℃; for 24h;76%
109-73-9

N-butylamine

150609-95-3

2,3,4,5-bis-O-(1-methylethylidene)-β-D-fructopyranose chlorosulfonic acid ester

Butyl-sulfamic acid (3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b;4',5'-d]pyran-3a-ylmethyl ester

Conditions
ConditionsYield
In tetrahydrofuran for 2h; Heating;67%
75-04-7

ethylamine

150609-95-3

2,3,4,5-bis-O-(1-methylethylidene)-β-D-fructopyranose chlorosulfonic acid ester

N-ethyl topiramate

Conditions
ConditionsYield
In tetrahydrofuran 1.) -78 deg C, 60 min, 2.) 23 deg C, 2 h;59%
150609-95-3

2,3,4,5-bis-O-(1-methylethylidene)-β-D-fructopyranose chlorosulfonic acid ester

106881-35-0

2,3:4,5-bis-O-(1-methylethylidene)-β-D-fructopyranose azidosulfate

Conditions
ConditionsYield
With pyridine; sodium azide In acetonitrile at 25 - 30℃; for 14h;
107-11-9

1-amino-2-propene

150609-95-3

2,3,4,5-bis-O-(1-methylethylidene)-β-D-fructopyranose chlorosulfonic acid ester

N-allyl-2,3:4,5-bis-O-(1-methylethylidene)-β-D-fructopyranose sulfamate

Conditions
ConditionsYield
With triethylamine In tetrahydrofuran at 20 - 50℃; for 4.16667h;
150609-95-3

2,3,4,5-bis-O-(1-methylethylidene)-β-D-fructopyranose chlorosulfonic acid ester

N-hydroxy-2,3:4,5-bis-O-(1-methylethylidene)-β-D-fructopyranose sulfamate

Conditions
ConditionsYield
With hydroxylamine hydrochloride; potassium carbonate In tetrahydrofuran; water at 20℃; for 12.17h;

Diacetonefructose chlorosulfate Specification

The cas register number of Diacetonefructose chlorosulfate is 150609-95-3. It also can be called as 2,3:4,5-bis-O-(1-methylethylidene)-b-D-Fructopyranose and the Systematic name about this chemical is [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl chlorosulfate (non-preferred name). It belongs to the Pharmaceutical Intermediates.

Physical properties about Diacetonefructose chlorosulfate are: (1)ACD/LogP: 4.49; (2)ACD/LogD (pH 5.5): 4.49; (3)ACD/LogD (pH 7.4): 4.49; (4)ACD/BCF (pH 5.5): 1533.45; (5)ACD/BCF (pH 7.4): 1533.45; (6)ACD/KOC (pH 5.5): 6635.92; (7)ACD/KOC (pH 7.4): 6635.92; (8)#H bond acceptors: 8; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 97.9Å2; (11)Index of Refraction: 1.489; (12)Molar Refractivity: 75.53 cm3; (13)Molar Volume: 261.5 cm3; (14)Polarizability: 29.94x10-24cm3; (15)Surface Tension: 50 dyne/cm; (16)Enthalpy of Vaporization: 63.24 kJ/mol; (17)Boiling Point: 406.3 °C at 760 mmHg; (18)Vapour Pressure: 1.93E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClS(=O)(=O)OC[C@@]21OC(O[C@H]1[C@@H]3OC(O[C@@H]3CO2)(C)C)(C)C
(2)InChI: InChI=1/C12H19ClO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3/t7-,8-,9+,12+/m1/s1
(3)InChIKey: RXVWCMYRBRBGMC-XBWDGYHZBG
(4)Std. InChI: InChI=1S/C12H19ClO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3/t7-,8-,9+,12+/m1/s1
(5)Std. InChIKey: RXVWCMYRBRBGMC-XBWDGYHZSA-N

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