chempirical

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. Search the SDS library

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

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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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