(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(phenylsulfanyl)oxane-3,4,5-triol

• ChemBase ID: 176659
• Molecular Formular: C12H16O5S
• Molecular Mass: 272.31744
• Monoisotopic Mass: 272.07184461
• SMILES: O1[C@H]([C@H]([C@H]([C@H]([C@@H]1CO)O)O)O)Sc1ccccc1
• Canonical SMILES: OC[C@@H]1O[C@@H](Sc2ccccc2)[C@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H16O5S/c13-6-8-9(14)10(15)11(16)12(17-8)18-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12+/m1/s1
• InChIKey: OVLYAISOYPJBLU-IIRVCBMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(phenylsulfanyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(phenylsulfanyl)oxane-3,4,5-triol
• Synonyms: Phenyl 1-Thio-β-D-galactopyranoside; Ph-thio-β-D-Gal; Phenyl 1-Thio-β-D-galactoside

Database IDs

• CAS Number: 16758-34-2
• PubChem SID: 164232569
• PubChem CID: 2802071

CALCULATED PROPERTIES

• Acid pKa: 12.466729
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.2005381
• LogD (pH = 7.4): -0.20054176
• Log P: -0.20053805
• Molar Refractivity: 66.72 cm^3
• Polarizability: 26.935785 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 88-91°C

Safety Information

• Storage Condition: Refrigerator