sodium [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl sulfate

• ChemBase ID: 153873
• Molecular Formular: C6H11NaO9S
• Molecular Mass: 282.20091
• Monoisotopic Mass: 282.00214721
• SMILES: C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)OS(=O)(=O)[O-].[Na+]
• Canonical SMILES: OC1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O.[Na+]
• InChI: InChI=1S/C6H12O9S.Na/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;/h2-10H,1H2,(H,11,12,13);/q;+1/p-1/t2-,3+,4+,5-,6?;/m1./s1
• InChIKey: MKFZWUBBFWXXKZ-HLTNBIPTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl sulfate
• IUPAC Traditional name: sodium [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl sulfate
• Synonyms: Gal-6S; D-Galactose 6-sulfate sodium salt; D-Galactose 6-Sulfat 钠盐

Database IDs

• CAS Number: 125455-62-1
• MDL Number: MFCD00078771
• PubChem SID: 162248012
• PubChem CID: 71311745

CALCULATED PROPERTIES

• Acid pKa: -1.9926805
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.2539496
• LogD (pH = 7.4): -5.254007
• Log P: -4.725711
• Molar Refractivity: 44.7935 cm^3
• Polarizability: 20.060457 Å^3
• Polar Surface Area: 156.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Linear Formula: C6H11O9SNa

DETAILS

Sigma Aldrich - 05801

Application
D-Galactose 6-sulfate (Gal-6S) may be used to help differentiate glycan sulfatide recognition/binding sites and to study the structure and biochemisty of carrageenans and galactans.