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

• ChemBase ID: 154457
• Molecular Formular: C15H30O5S
• Molecular Mass: 322.4607
• Monoisotopic Mass: 322.18139506
• SMILES: CCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: CCCCCCCCCS[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C15H30O5S/c1-2-3-4-5-6-7-8-9-21-15-14(19)13(18)12(17)11(10-16)20-15/h11-19H,2-10H2,1H3/t11-,12-,13+,14-,15+/m1/s1
• InChIKey: HICSQFRUQXWIGI-QMIVOQANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(nonylsulfanyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(nonylsulfanyl)oxane-3,4,5-triol
• Synonyms: n-Nonyl β-D-thioglucopyranoside; Nonyl-β-D-thioglucoside

Database IDs

• CAS Number: 98854-15-0
• MDL Number: MFCD16621059
• Beilstein Number: 6058993
• PubChem SID: 162248596
• PubChem CID: 11688375

CALCULATED PROPERTIES

• Acid pKa: 12.4819765
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8645428
• LogD (pH = 7.4): 1.8645393
• Log P: 1.8645428
• Molar Refractivity: 83.7226 cm^3
• Polarizability: 33.912003 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: water (1:1): soluble0.05%, clear, colorless
• Conductivity: ≤40 μS/cm (0.05% in methanol:water (1:1))
• pH: 5-8

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: ≥99% (TLC)
• abs.: A/260 nm ≤0.25; A/280 nm ≤0.2; A/340 nm ≤0.1
• Empirical Formula (Hill Notation): C15H30O5S