(3R,4S,6S)-2-(hydroxymethyl)-6-[(4-methylphenyl)sulfanyl]oxane-3,4,5-triol

• ChemBase ID: 174185
• Molecular Formular: C13H18O5S
• Molecular Mass: 286.34402
• Monoisotopic Mass: 286.08749468
• SMILES: [C@H]1([C@@H](C([C@@H](OC1CO)Sc1ccc(cc1)C)O)O)O
• Canonical SMILES: OCC1O[C@@H](Sc2ccc(cc2)C)C([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3/t9?,10-,11-,12?,13-/m0/s1
• InChIKey: IQCLIQLFPVKINX-IJTJVXSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,6S)-2-(hydroxymethyl)-6-[(4-methylphenyl)sulfanyl]oxane-3,4,5-triol
• IUPAC Traditional name: (3R,4S,6S)-2-(hydroxymethyl)-6-[(4-methylphenyl)sulfanyl]oxane-3,4,5-triol
• Synonyms: p-Tolyl 1-Thio-β-D-galactopyranoside; 4-Methylphenylthio-β-D-galactopyranoside

Database IDs

• CAS Number: 28244-98-6
• PubChem SID: 164230095
• PubChem CID: 57731303

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.467375
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.3128833
• LogD (pH = 7.4): 0.31287962
• Log P: 0.31288335
• Molar Refractivity: 71.7612 cm^3
• Polarizability: 28.690538 Å^3
• Polar Surface Area: 90.15 Å^2

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 137-139°C

Safety Information

• Storage Condition: Refrigerator