3-nitro-4-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}benzaldehyde

• ChemBase ID: 96765
• Molecular Formular: C13H7F3N2O3S
• Molecular Mass: 328.2664896
• Monoisotopic Mass: 328.01294775
• SMILES: [N+](=O)(c1c(ccc(c1)C=O)Sc1ccc(cn1)C(F)(F)F)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H7F3N2O3S/c14-13(15,16)9-2-4-12(17-6-9)22-11-3-1-8(7-19)5-10(11)18(20)21/h1-7H
• InChIKey: FKKKFHUHOZSICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}benzaldehyde
• IUPAC Traditional name: 3-nitro-4-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}benzaldehyde
• Synonyms: 3-nitro-4-{[5-(trifluoromethyl)-2-pyridyl]thio}benzaldehyde

Database IDs

• MDL Number: MFCD00111122
• PubChem SID: 162083414
• PubChem CID: 2782061

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0690684
• LogD (pH = 7.4): 4.0691147
• Log P: 4.069115
• Molar Refractivity: 76.7811 cm^3
• Polarizability: 27.13053 Å^3
• Polar Surface Area: 75.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true