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

• ChemBase ID: 131154
• Molecular Formular: C6H11NaO9S
• Molecular Mass: 282.20091
• Monoisotopic Mass: 282.00214721
• SMILES: C([C@H]([C@H]([C@@H]([C@H](C=O)O)OS(=O)(=O)[O-])O)O)O.[Na+]
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C=O)O)OS(=O)(=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;/h2-7,9-11H,1H2,(H,12,13,14);/q;+1/p-1/t3-,4+,5-,6-;/m1./s1
• InChIKey: VBLFANSAMOPOBM-VFQQELCFSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89830-83-1
• MDL Number: MFCD01310878
• PubChem SID: 162225432
• PubChem CID: 71308394

CALCULATED PROPERTIES

• Acid pKa: -1.9851811
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.8897705
• LogD (pH = 7.4): -5.889798
• Log P: -5.3549676
• 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
• Storage Temperature: -20°C