2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase ID: 95321
• Molecular Formular: C12H7F3N2O3S
• Molecular Mass: 316.2557896
• Monoisotopic Mass: 316.01294775
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)Sc1[n+](cccc1)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Sc1cccc[n+]1[O-])C(F)(F)F
• InChI: InChI=1S/C12H7F3N2O3S/c13-12(14,15)8-4-5-10(9(7-8)17(19)20)21-11-3-1-2-6-16(11)18/h1-7H
• InChIKey: IJUWDIXJKDTFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}pyridin-1-ium-1-olate
• Synonyms: 2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}pyridinium-1-olate

Database IDs

• MDL Number: MFCD00104584
• PubChem SID: 162081971
• PubChem CID: 2779570

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.108876
• LogD (pH = 7.4): 3.1088765
• Log P: 3.1088765
• Molar Refractivity: 72.7949 cm^3
• Polarizability: 25.73766 Å^3
• Polar Surface Area: 71.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true