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

• ChemBase ID: 2550
• Molecular Formular: C6H12O9S
• Molecular Mass: 260.21908
• Monoisotopic Mass: 260.02020296
• SMILES: OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)O
• Canonical SMILES: OC[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O
• InChI: InChI=1S/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m0/s1
• InChIKey: LOTQRUGOUKUSEY-RUTHBDMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
• IUPAC Traditional name: O4-sulfonylgalactose
• Synonyms: D-Galactose-4-Sulfate Group; O4-Sulfonylgalactose

Database IDs

• PubChem SID: 160966000; 46507802
• PubChem CID: 46936506

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.9979169
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -5.2539496
• LogD (pH = 7.4): -5.2540064
• Log P: -4.7293687
• 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: -2.13
• LOG S: -0.38
• Solubility (Water): 1.07e+02 g/l

DETAILS

DrugBank - DB03377

Drug information: experimental

DrugBank - DB02837

Drug information: experimental