2-[(10-formylanthracen-9-yl)sulfanyl]pyridin-1-ium-1-olate

• ChemBase ID: 86209
• Molecular Formular: C20H13NO2S
• Molecular Mass: 331.38772
• Monoisotopic Mass: 331.06669966
• SMILES: [n+]1(ccccc1Sc1c2c(c(c3ccccc13)C=O)cccc2)[O-]
• Canonical SMILES: O=Cc1c2ccccc2c(c2c1cccc2)Sc1cccc[n+]1[O-]
• InChI: InChI=1S/C20H13NO2S/c22-13-18-14-7-1-3-9-16(14)20(17-10-4-2-8-15(17)18)24-19-11-5-6-12-21(19)23/h1-13H
• InChIKey: JZPQWOQCZPHXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(10-formylanthracen-9-yl)sulfanyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[(10-formylanthracen-9-yl)sulfanyl]pyridin-1-ium-1-olate
• Synonyms: 2-[(10-formyl-9-anthryl)thio]pyridinium-1-olate

Database IDs

• MDL Number: MFCD00662421
• PubChem SID: 162073325
• PubChem CID: 2797990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9824994
• LogD (pH = 7.4): 3.9824998
• Log P: 3.9824998
• Molar Refractivity: 98.9809 cm^3
• Polarizability: 39.55426 Å^3
• Polar Surface Area: 42.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true