3-[(4-fluorophenyl)sulfanyl]-5-nitroaniline

• ChemBase ID: 35119
• Molecular Formular: C12H9FN2O2S
• Molecular Mass: 264.2754632
• Monoisotopic Mass: 264.03687676
• SMILES: [N+](=O)(c1cc(Sc2ccc(F)cc2)cc(c1)N)[O-]
• Canonical SMILES: Nc1cc(Sc2ccc(cc2)F)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9FN2O2S/c13-8-1-3-11(4-2-8)18-12-6-9(14)5-10(7-12)15(16)17/h1-7H,14H2
• InChIKey: BEJBRMJZDNGXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)sulfanyl]-5-nitroaniline
• IUPAC Traditional name: 3-[(4-fluorophenyl)sulfanyl]-5-nitroaniline
• Synonyms: 3-[(4-Fluorophenyl)thio]-5-nitroaniline

Database IDs

• MDL Number: MFCD02089313
• PubChem SID: 160998426
• PubChem CID: 5155021

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4157064
• LogD (pH = 7.4): 3.4157548
• Log P: 3.4157555
• Molar Refractivity: 70.9836 cm^3
• Polarizability: 25.655907 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false