2-[(4-fluorophenyl)sulfanyl]-5-nitrobenzaldehyde

• ChemBase ID: 44260
• Molecular Formular: C13H8FNO3S
• Molecular Mass: 277.2709232
• Monoisotopic Mass: 277.02089234
• SMILES: c1(ccc(cc1C=O)[N+](=O)[O-])Sc1ccc(cc1)F
• Canonical SMILES: O=Cc1cc(ccc1Sc1ccc(cc1)F)[N+](=O)[O-]
• InChI: InChI=1S/C13H8FNO3S/c14-10-1-4-12(5-2-10)19-13-6-3-11(15(17)18)7-9(13)8-16/h1-8H
• InChIKey: HZYUWCHYUSOBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)sulfanyl]-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-[(4-fluorophenyl)sulfanyl]-5-nitrobenzaldehyde
• Synonyms: 2-[(4-Fluorophenyl)sulfanyl]-5-nitrobenzenecarbaldehyde; 2-(4-Fluorophenylthio)-5-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD07021301
• PubChem SID: 162049023
• PubChem CID: 2783297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9571838
• LogD (pH = 7.4): 3.9571838
• Log P: 3.9571838
• Molar Refractivity: 72.8672 cm^3
• Polarizability: 26.433342 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%