[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methanesulfonic acid

• ChemBase ID: 129650
• Molecular Formular: C6H12O8S
• Molecular Mass: 244.21968
• Monoisotopic Mass: 244.02528834
• SMILES: O=S(=O)(O)C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC1O[C@H](CS(=O)(=O)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
• InChIKey: QFBWOLBPVQLZEH-GASJEMHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methanesulfonic acid
• IUPAC Traditional name: sulfoquinovose
• Synonyms: Sulfoquinovose

Database IDs

• CAS Number: 3458-06-8
• PubChem SID: 162223939
• PubChem CID: 10880539
• Chemspider ID: 9055808
• Wikipedia Title: Sulfoquinovose

CALCULATED PROPERTIES

• Acid pKa: -1.2987497
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -5.59853
• LogD (pH = 7.4): -5.5985994
• Log P: -3.2221465
• Molar Refractivity: 44.3174 cm^3
• Polarizability: 19.381538 Å^3
• Polar Surface Area: 144.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true