2-methyl-6-[(4-nitrophenyl)sulfanyl]oxane-3,4,5-triol

• ChemBase ID: 131936
• Molecular Formular: C12H15NO6S
• Molecular Mass: 301.3156
• Monoisotopic Mass: 301.06200821
• SMILES: CC1C(C(C(C(O1)Sc1ccc(cc1)[N+](=O)[O-])O)O)O
• Canonical SMILES: OC1C(OC(C(C1O)O)C)Sc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H15NO6S/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3
• InChIKey: JVQFCJCGZQPUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[(4-nitrophenyl)sulfanyl]oxane-3,4,5-triol
• IUPAC Traditional name: 2-methyl-6-[(4-nitrophenyl)sulfanyl]oxane-3,4,5-triol
• Synonyms: 4-Nitrophenyl β-L-thiofucopyranoside

Database IDs

• CAS Number: 51885-71-3
• PubChem SID: 162226213
• PubChem CID: 14260691

CALCULATED PROPERTIES

• Acid pKa: 12.489325
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.78635603
• LogD (pH = 7.4): 0.7863526
• Log P: 0.7863561
• Molar Refractivity: 72.501 cm^3
• Polarizability: 28.261066 Å^3
• Polar Surface Area: 115.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3