2-amino-4-(pentafluoro-$l^{6}-sulfanyl)phenol

• ChemBase ID: 98247
• Molecular Formular: C6H6F5NOS
• Molecular Mass: 235.174956
• Monoisotopic Mass: 235.00902592
• SMILES: S(c1cc(c(cc1)O)N)(F)(F)(F)(F)F
• Canonical SMILES: Oc1ccc(cc1N)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H6F5NOS/c7-14(8,9,10,11)4-1-2-6(13)5(12)3-4/h1-3,13H,12H2
• InChIKey: XWNMWJJEYUMLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(pentafluoro-$l^{6}-sulfanyl)phenol
• IUPAC Traditional name: 2-amino-4-(pentafluoro-$l^{6}-sulfanyl)phenol
• Synonyms: 3-Amino-4-hydroxypentafluorosulphanylbenzene; 3-Amino-4-hydroxyphenylsulphur pentafluoride

Database IDs

• PubChem SID: 162105093
• PubChem CID: 45933653

CALCULATED PROPERTIES

• Acid pKa: 8.608392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.861258
• LogD (pH = 7.4): 2.8355908
• Log P: 2.8616
• Molar Refractivity: 45.4179 cm^3
• Polarizability: 15.910709 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant