[2,3,4,5,6-pentakis(sulfooxy)cyclohexyl]oxidanesulfonic acid potassium

• ChemBase ID: 133976
• Molecular Formular: C6H12KO24S6
• Molecular Mass: 699.63338
• Monoisotopic Mass: 698.76798394
• SMILES: C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O.[K]
• Canonical SMILES: OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O.[K]
• InChI: InChI=1S/C6H12O24S6.K/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)
• InChIKey: ZAOUDNHHZSMXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3,4,5,6-pentakis(sulfooxy)cyclohexyl]oxidanesulfonic acid potassium
• IUPAC Traditional name: D-myo-inositol-hexasulphate potassium
• Synonyms: Inositol hexakissulfate; InsS6; myo-Inositol hexasulfate hexapotassium salt

Database IDs

• CAS Number: 28434-25-5
• MDL Number: MFCD00055894
• PubChem SID: 162228253; 24896081
• PubChem CID: 16219522

CALCULATED PROPERTIES

• Acid pKa: -3.4661446
• H Acceptors: 18
• H Donor: 6
• LogD (pH = 5.5): -17.710482
• LogD (pH = 7.4): -17.710487
• Log P: -3.452095
• Molar Refractivity: 95.7258 cm^3
• Polarizability: 45.41419 Å^3
• Polar Surface Area: 381.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - I6005

Biochem/physiol Actions
InsS6 has a molecular footprint and negative surface charge that is similar to that of phytic acid (InsP6), but with lower biological activity. It is used as a control in studies of the cellular actions of phytic acid. It is also a competitive inhibitor of Aspergillus phytase.