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Sucrose hexasulfate (potassium)

CAT: 0127-OR1036706Size: 25 mgDry Ice: NoHazardous: No
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CAS Number
386229-70-5
Purity
98%
Smiles
O=S(OC[C@]1(O[C@@H]2[C@H](OS(=O)(O[K])=O)[C@@H](OS(=O)(O[K])=O)[C@H](O)[C@@H](CO)O2)[C@@H](OS(=O)(O[K])=O)[C@H](OS(=O)(O[K])=O)[C@@H](COS(=O)(O[K])=O)O1)(O[K])=O

Chemical Information

Sucrose hexasulfate (potassium salt)
CAS Number386229-70-5
PubChem CID131698411
IUPAC Namehexapotassium;[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate
Molecular FormulaC12H16K6O29S6
Molecular Weight1051.2
Topological Polar Surface Area517
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count29
Rotatable Bond Count11
Heavy Atom Count53
Formal Charge0
Complexity1650
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)O.[K+].[K+].[K+].[K+].[K+].[K+]
InChI
InChI=1S/C12H22O29S6.6K/c13-1-4-6(14)8(39-45(24,25)26)9(40-46(27,28)29)11(35-4)37-12(3-34-43(18,19)20)10(41-47(30,31)32)7(38-44(21,22)23)5(36-12)2-33-42(15,16)17;;;;;;/h4-11,13-14H,1-3H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;;;;/q;6*+1/p-6/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;/m1....../s1
InChIKey
VIMPGLZYQCCLIC-NVBZBKOESA-H
Chemical Structure
2D Structure
2D structure of Sucrose hexasulfate (potassium salt)
CAS: 386229-70-5
CID: 131698411
Formula: C12H16K6O29S6
MW: 1051.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1051.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count29
Rotatable Bond Count11
Exact Mass1049.5923904
Monoisotopic Mass1049.5923904
Topological Polar Surface Area517 Ų
Heavy Atom Count53
Formal Charge0
Complexity1650
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count7
Compound Is CanonicalizedYes

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