2-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methanesulfonyl}pyridin-1-ium-1-olate

• ChemBase ID: 86087
• Molecular Formular: C12H9N3O4S2
• Molecular Mass: 323.34756
• Monoisotopic Mass: 323.00344778
• SMILES: S(=O)(=O)(c1cccc[n+]1[O-])Cc1nc(no1)c1cscc1
• Canonical SMILES: [O-][n+]1ccccc1S(=O)(=O)Cc1onc(n1)c1cscc1
• InChI: InChI=1S/C12H9N3O4S2/c16-15-5-2-1-3-11(15)21(17,18)8-10-13-12(14-19-10)9-4-6-20-7-9/h1-7H,8H2
• InChIKey: ORTYGDOFDLGWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methanesulfonyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methanesulfonyl}pyridin-1-ium-1-olate
• Synonyms: 2-({[3-(3-thienyl)-1,2,4-oxadiazol-5-yl]methyl}sulphonyl)pyridinium-1-olate

Database IDs

• MDL Number: MFCD00663572
• PubChem SID: 162073203
• PubChem CID: 2797525

CALCULATED PROPERTIES

• Acid pKa: 11.2749405
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9194578
• LogD (pH = 7.4): 0.9194007
• Log P: 0.9194585
• Molar Refractivity: 87.6396 cm^3
• Polarizability: 29.692879 Å^3
• Polar Surface Area: 98.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true