hexapotassium (2S,3S,4R,5R)-2-{[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(sulfonatooxy)oxan-2-yl]oxy}-4-(sulfonatooxy)-2,5-bis[(sulfonatooxy)methyl]oxolan-3-yl sulfate

• ChemBase ID: 177959
• Molecular Formular: C12H16K6O29S6
• Molecular Mass: 1051.21784
• Monoisotopic Mass: 1049.59239057
• SMILES: [C@H]1([C@@H]([C@](O[C@@H]1COS(=O)(=O)[O-])(COS(=O)(=O)[O-])OC1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+]
• Canonical SMILES: OC[C@@H]1OC(O[C@]2(COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])[C@H]([C@H]([C@@H]1O)OS(=O)(=O)[O-])OS(=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-ITWRGKEFSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: hexapotassium (2S,3S,4R,5R)-2-{[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(sulfonatooxy)oxan-2-yl]oxy}-4-(sulfonatooxy)-2,5-bis[(sulfonatooxy)methyl]oxolan-3-yl sulfate
• IUPAC Traditional name: hexapotassium (2S,3S,4R,5R)-2-{[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(sulfonatooxy)oxan-2-yl]oxy}-4-(sulfonatooxy)-2,5-bis[(sulfonatooxy)methyl]oxolan-3-yl sulfate
• Synonyms: 1,3,4,6-Tetra-O-sulfo-β-D-fructofuranosyl α-D-Glucopyranoside 2,3-Bis(hydrogen sulfate) Hexapotassium Salt; Sucrose Hexasulfate, Potassium Salt, Technical Grade

Database IDs

• CAS Number: 386229-70-5
• PubChem SID: 164233869
• PubChem CID: 71752273

CALCULATED PROPERTIES

• Acid pKa: -3.2541726
• H Acceptors: 23
• H Donor: 2
• LogD (pH = 5.5): -18.457304
• LogD (pH = 7.4): -18.457314
• Log P: -16.71985
• Molar Refractivity: 121.9947 cm^3
• Polarizability: 58.491 Å^3
• Polar Surface Area: 466.73 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 255-260°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - S698350

Used as a reference standard for the drug Sucralfate.