Diacetonefructose chlorosulfate

C12H19ClO8SCAS 150609-95-3358.79 g/mol

Open in Covalent MOL file
OOOOOOSOOCl
AcetalEther

Properties

Molecular formula
C12H19ClO8S
Molar mass
358.79 g/mol
Exact mass
358.0489 Da
logP
0.88Crippen estimate
Polar surface area
89.5 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
3
Stereocentres
R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
150609-95-3
SMILES
CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)Cl)C
InChIKey
RXVWCMYRBRBGMC-XBWDGYHZSA-N
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
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.76 (d, J = 7.0 Hz, 1H), 4.76 (s, 2H), 4.43 (m, J = 7.0 Hz, 1H), 4.43 (m, J = 7.0 Hz, 1H), 3.96 (d, J = 7.0 Hz, 2H), 1.52 (s, 6H), 1.52 (s, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 131.9, 120.2, 118.2, 96.3, 90.8, 81.8, 73.8, 68.2, 29.2, 29.2.
[M + H]+
[M + H]+ Calcd for C12H20ClO8S 359.0562
[M + Na]+
[M + Na]+ Calcd for C12H19ClNaO8S 381.0381
[M − H]−
[M − H]− Calcd for C12H18ClO8S 357.0416
Elemental analysis
Anal. Calcd for C12H19ClO8S: C, 40.17; H, 5.34; S, 8.94.

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Work with Diacetonefructose chlorosulfate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Topiramate97240-79-471 % similar 2,3:4,5-Di-O-isopropylidene-β-D-fructopyranose20880-92-657 % similar Diacetone L-sorbose17682-70-148 % similar 1,2:4,5-Di-O-isopropylidene-beta-D-fructopyranose25018-67-145 % similar 4,5-Desisopropylidene topiramate106881-41-844 % similar Diaceton-alpha-D-mannofuranose14131-84-134 % similar 1,2:5,6-Bis-O-(1-methylethylidene)-α-D-gulofuranose14686-89-633 % similar 1,2:5,6-Bis-O-(1-methylethylidene)-α-D-allofuranose2595-05-333 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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