[(1S,2R,3S,4R,5R,6S)-2,3,4,5,6-pentakis(sulfooxy)cyclohexyl]oxidanesulfonic acid

• ChemBase ID: 1441
• Molecular Formular: C6H12O24S6
• Molecular Mass: 660.53508
• Monoisotopic Mass: 659.80427726
• SMILES: OS(=O)(=O)O[C@H]1[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O[C@@H]1[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
• InChI: InChI=1S/C6H12O24S6/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)/t1-,2-,3-,4-,5-,6+
• InChIKey: NBTMNFYXJYCQHQ-OQYPVSDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2R,3S,4R,5R,6S)-2,3,4,5,6-pentakis(sulfooxy)cyclohexyl]oxidanesulfonic acid
• IUPAC Traditional name: [(1S,2R,3S,4R,5R,6S)-2,3,4,5,6-pentakis(sulfooxy)cyclohexyl]oxidanesulfonic acid
• Synonyms: D-Myo-Inositol-Hexasulphate

Database IDs

• PubChem SID: 160964900; 46508928
• PubChem CID: 65302

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -1.34
• LOG S: -3.22
• Solubility (Water): 3.94e-01 g/l

DETAILS

DrugBank - DB01666

Drug information: experimental