[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

• ChemBase ID: 1588
• Molecular Formular: C6H12O9S
• Molecular Mass: 260.21908
• Monoisotopic Mass: 260.02020296
• SMILES: OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O
• InChI: InChI=1S/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6-/m0/s1
• InChIKey: HHRMGTRTCHNCRO-XKTQNOIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
• IUPAC Traditional name: @O3-sulfonylgalactose
• Synonyms: O3-Sulfonylgalactose

Database IDs

• PubChem SID: 46505464; 160965045
• PubChem CID: 46936227

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.9980022
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -5.2539496
• LogD (pH = 7.4): -5.254007
• Log P: -4.729416
• Molar Refractivity: 45.9152 cm^3
• Polarizability: 20.180166 Å^3
• Polar Surface Area: 153.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.11
• LOG S: -0.4
• Solubility (Water): 1.04e+02 g/l

DETAILS

DrugBank - DB01818

Drug information: experimental