sodium (2R,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-(sulfonatooxy)hexanal

• ChemBase ID: 153877
• Molecular Formular: C6H11NaO9S
• Molecular Mass: 282.20091
• Monoisotopic Mass: 282.00214721
• SMILES: C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)OS(=O)(=O)[O-])O)O.[Na+]
• Canonical SMILES: OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)OS(=O)(=O)[O-])O.[Na+]
• InChI: InChI=1S/C6H12O9S.Na/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14;/h1,3-6,8-11H,2H2,(H,12,13,14);/q;+1/p-1/t3-,4+,5+,6-;/m0./s1
• InChIKey: PPFRJSVPFMKACS-NQZVPSPJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-(sulfonatooxy)hexanal
• IUPAC Traditional name: sodium (2R,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-(sulfonatooxy)hexanal
• Synonyms: Gal-4S; D-Galactose 4-sulfate sodium salt; D-Galactose-4-sulfat 钠盐

Database IDs

• CAS Number: 125113-68-0
• MDL Number: MFCD01310366
• PubChem SID: 162248016
• PubChem CID: 71311746

CALCULATED PROPERTIES

• Acid pKa: -1.9849072
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.8897705
• LogD (pH = 7.4): -5.8897977
• Log P: -5.354776
• Molar Refractivity: 46.2157 cm^3
• Polarizability: 20.153078 Å^3
• Polar Surface Area: 164.42 Å^2
• Rotatable Bonds: 7
• 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: ≥97.0% (TLC)
• Linear Formula: C6H11O9SNa

DETAILS

Sigma Aldrich - 90572

Application
D-Galactose 4-sulfate (Gal-4S) may be used to help differentiate glycan sulfatide recognition/binding sites and to study the structure and biochemisty of carrageenans.