[(1S,3R,4R,5R,8S)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxidanesulfonic acid

• ChemBase ID: 1748
• Molecular Formular: C6H10O8S
• Molecular Mass: 242.2038
• Monoisotopic Mass: 242.00963828
• SMILES: O[C@@H]1O[C@H]2CO[C@H]([C@H]2O)[C@H]1OS(=O)(=O)O
• Canonical SMILES: O[C@@H]1O[C@H]2CO[C@@H]([C@H]1OS(=O)(=O)O)[C@H]2O
• InChI: InChI=1S/C6H10O8S/c7-3-2-1-12-4(3)5(6(8)13-2)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/t2-,3-,4+,5+,6+/m0/s1
• InChIKey: BBGPRYFPTZDJIZ-HGVZOGFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,3R,4R,5R,8S)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxidanesulfonic acid
• IUPAC Traditional name: [(1S,3R,4R,5R,8S)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxidanesulfonic acid
• Synonyms: 3,6-Anhydro-D-Galactose-2-Sulfate

Database IDs

• PubChem SID: 46506711; 160965204
• PubChem CID: 46936274

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.05836
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.0922465
• LogD (pH = 7.4): -4.092303
• Log P: -3.6112616
• Molar Refractivity: 42.4051 cm^3
• Polarizability: 18.832214 Å^3
• Polar Surface Area: 122.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.04
• LOG S: -0.36
• Solubility (Water): 1.05e+02 g/l

DETAILS

DrugBank - DB01981

Drug information: experimental