sodium [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanide

• ChemBase ID: 178558
• Molecular Formular: C6H11NaO5S
• Molecular Mass: 218.20331
• Monoisotopic Mass: 218.02248873
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)[S-])O)O)O.[Na+]
• Canonical SMILES: OC[C@@H]1O[C@@H]([S-])[C@H]([C@H]([C@H]1O)O)O.[Na+]
• InChI: InChI=1S/C6H12O5S.Na/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1/t2-,3+,4+,5-,6+;/m1./s1
• InChIKey: VKPBZIVFRYLHPT-QEQWBAOXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanide
• IUPAC Traditional name: sodium [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanide
• Synonyms: 1-Τhio-β-D-galactopyranose Μonosodium Salt; (β-D-Galactopyranosylthio)sodium; 1-Thio-β-D-galactose Sodium Salt

Database IDs

• CAS Number: 42891-22-5
• PubChem SID: 164234468
• PubChem CID: 69113132

CALCULATED PROPERTIES

• Acid pKa: 8.643545
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.9657202
• LogD (pH = 7.4): -1.9877576
• Log P: -1.9654307
• Molar Refractivity: 42.886 cm^3
• Polarizability: 17.64918 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >146°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer