3,6,9,12,15-pentaoxaoctadec-17-yn-1-yl benzenesulfonate

• ChemBase ID: 176323
• Molecular Formular: C19H28O8S
• Molecular Mass: 416.48582
• Monoisotopic Mass: 416.15048886
• SMILES: c1(S(=O)(=O)OCCOCCOCCOCCOCCOCC#C)ccccc1
• Canonical SMILES: C#CCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H28O8S/c1-2-8-22-9-10-23-11-12-24-13-14-25-15-16-26-17-18-27-28(20,21)19-6-4-3-5-7-19/h1,3-7H,8-18H2
• InChIKey: RJGNAIXOLZMPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15-pentaoxaoctadec-17-yn-1-yl benzenesulfonate
• IUPAC Traditional name: 3,6,9,12,15-pentaoxaoctadec-17-yn-1-yl benzenesulfonate
• Synonyms: 3,6,9,12,15-Pentaoxaoctadec-17-yn-1-ol 1-Benzenesulfonate

Database IDs

• CAS Number: 1215741-85-7
• PubChem SID: 164232233
• PubChem CID: 46782697

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5253187
• LogD (pH = 7.4): 1.5253187
• Log P: 1.5253187
• Molar Refractivity: 103.9605 cm^3
• Polarizability: 41.55972 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P273850

An intermediate used in the synthesis of fluorescent probes for optical imaging to detect amyloid plaques present in the patients with Alzheimer’s disease (AD).