2-(hydroxymethyl)-6-(octylsulfanyl)oxane-3,4,5-triol

• ChemBase ID: 153480
• Molecular Formular: C14H28O5S
• Molecular Mass: 308.43412
• Monoisotopic Mass: 308.165745
• SMILES: CCCCCCCCSC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: CCCCCCCCSC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3
• InChIKey: CGVLVOOFCGWBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-(octylsulfanyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-(hydroxymethyl)-6-(octylsulfanyl)oxane-3,4,5-triol
• Synonyms: Octyl β-D-thiogalactopyranoside

Database IDs

• CAS Number: 42891-16-7
• PubChem SID: 162247619
• PubChem CID: 363418

CALCULATED PROPERTIES

• Acid pKa: 12.4819765
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.4199742
• LogD (pH = 7.4): 1.4199706
• Log P: 1.4199742
• Molar Refractivity: 79.1216 cm^3
• Polarizability: 32.079426 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 9
• 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: -20°C

Product Information

• Empirical Formula (Hill Notation): C14H28O5S