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

• ChemBase ID: 132525
• Molecular Formular: C14H20O5S
• Molecular Mass: 300.3706
• Monoisotopic Mass: 300.10314474
• SMILES: c1ccc(cc1)CCS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](SCCc2ccccc2)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14+/m1/s1
• InChIKey: ZNAMMSOYKPMPGC-HTOAHKCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2-phenylethyl)sulfanyl]oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2-phenylethyl)sulfanyl]oxane-3,4,5-triol
• Synonyms: PETG; Phenethyl β-D-thiogalactoside; 2-Phenylethyl β-D-thiogalactoside

Database IDs

• CAS Number: 63407-54-5
• MDL Number: MFCD00057554
• Beilstein Number: 20033
• PubChem SID: 24898569; 162226802
• PubChem CID: 2733797

CALCULATED PROPERTIES

• Acid pKa: 12.481858
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.33093482
• LogD (pH = 7.4): 0.33093125
• Log P: 0.33093485
• Molar Refractivity: 76.2116 cm^3
• Polarizability: 30.545721 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 5
• 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: 2-8°C