2-nitro-4-(pentafluoro-$l^{6}-sulfanyl)aniline

• ChemBase ID: 97599
• Molecular Formular: C6H5F5N2O2S
• Molecular Mass: 264.173116
• Monoisotopic Mass: 263.99918951
• SMILES: S(c1cc(c(cc1)N)[N+](=O)[O-])(F)(F)(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H5F5N2O2S/c7-16(8,9,10,11)4-1-2-5(12)6(3-4)13(14)15/h1-3H,12H2
• InChIKey: TWGHNGNESYMJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(pentafluoro-$l^{6}-sulfanyl)aniline
• IUPAC Traditional name: 2-nitro-4-(pentafluoro-$l^{6}-sulfanyl)aniline
• Synonyms: 4-Amino-3-nitropentafluorosulphanylbenzene; 4-Amino-3-nitrophenylsulphur pentafluoride

Database IDs

• PubChem SID: 162105023
• PubChem CID: 45933650

CALCULATED PROPERTIES

• Acid pKa: 12.4704895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7496
• LogD (pH = 7.4): 3.7495964
• Log P: 3.7496
• Molar Refractivity: 50.7617 cm^3
• Polarizability: 17.374432 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant