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

• ChemBase ID: 95415
• Molecular Formular: C13H7F3N2O3S
• Molecular Mass: 328.2664896
• Monoisotopic Mass: 328.01294775
• SMILES: [N+](=O)(c1ccc(c(c1)C=O)Sc1ccc(cn1)C(F)(F)F)[O-]
• Canonical SMILES: O=Cc1cc(ccc1Sc1ccc(cn1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C13H7F3N2O3S/c14-13(15,16)9-1-4-12(17-6-9)22-11-3-2-10(18(20)21)5-8(11)7-19/h1-7H
• InChIKey: JMTLOJSDVQRZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01313720
• PubChem SID: 162082064
• PubChem CID: 2779727

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0690594
• LogD (pH = 7.4): 4.0691147
• Log P: 4.069115
• Molar Refractivity: 76.7811 cm^3
• Polarizability: 27.126644 Å^3
• Polar Surface Area: 75.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true