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

• ChemBase ID: 98165
• Molecular Formular: C6H6F5NS
• Molecular Mass: 219.175556
• Monoisotopic Mass: 219.0141113
• SMILES: S(c1c(cccc1)N)(F)(F)(F)(F)F
• Canonical SMILES: Nc1ccccc1S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-4-2-1-3-5(6)12/h1-4H,12H2
• InChIKey: PBQAAOKNAPOLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentafluoro-$l^{6}-sulfanyl)aniline
• IUPAC Traditional name: 2-(pentafluoro-$l^{6}-sulfanyl)aniline
• Synonyms: 2-(Pentafluorothio)aniline; 2-(Pentafluorosulphanyl)aniline; 2-Aminophenylsulphur pentafluoride

Database IDs

• CAS Number: 1246998-10-6
• PubChem SID: 162084624
• PubChem CID: 49846465

CALCULATED PROPERTIES

• Acid pKa: 16.598793
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1459394
• LogD (pH = 7.4): 3.1459992
• Log P: 3.146
• Molar Refractivity: 43.437 cm^3
• Polarizability: 15.1686325 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28.8-30.5°C

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive/Keep Cold