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

• ChemBase ID: 93439
• Molecular Formular: C6H5F5OS
• Molecular Mass: 220.160316
• Monoisotopic Mass: 219.99812688
• SMILES: S(c1ccc(cc1)O)(F)(F)(F)(F)F
• Canonical SMILES: Oc1ccc(cc1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H5F5OS/c7-13(8,9,10,11)6-3-1-5(12)2-4-6/h1-4,12H
• InChIKey: XHJLGVIUMCBMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pentafluoro-$l^{6}-sulfanyl)phenol; 4-(pentafluoro-λ^6-sulfanyl)phenol
• IUPAC Traditional name: 4-(pentafluoro-$l^{6}-sulfanyl)phenol; 4-(pentafluoro-λ^6-sulfanyl)phenol
• Synonyms: 4-(Pentafluorothio)phenol; 4-(Pentafluorosulphanyl)phenol; 4-Hydroxyphenylsulphur pentafluoride; 4-Hydroxyphenylsulfur pentafluoride

Database IDs

• CAS Number: 774-94-7
• MDL Number: MFCD03788516
• PubChem SID: 162080124
• PubChem CID: 2779203

CALCULATED PROPERTIES

• Acid pKa: 7.7875805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.642572
• LogD (pH = 7.4): 3.4961512
• Log P: 3.6448
• Molar Refractivity: 40.7175 cm^3
• Polarizability: 14.731429 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%