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

• ChemBase ID: 93437
• Molecular Formular: C6H5F5OS
• Molecular Mass: 220.160316
• Monoisotopic Mass: 219.99812688
• SMILES: S(c1cc(ccc1)O)(F)(F)(F)(F)F
• Canonical SMILES: Oc1cccc(c1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H5F5OS/c7-13(8,9,10,11)6-3-1-2-5(12)4-6/h1-4,12H
• InChIKey: KVOACEHJTNSNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentafluoro-$l^{6}-sulfanyl)phenol
• IUPAC Traditional name: 3-(pentafluoro-$l^{6}-sulfanyl)phenol
• Synonyms: 3-(Pentafluorothio)phenol; 3-Hydroxyphenylsulphur pentafluoride

Database IDs

• CAS Number: 672-31-1
• MDL Number: MFCD03788515
• PubChem SID: 162080122
• PubChem CID: 2779201

CALCULATED PROPERTIES

• Acid pKa: 7.337109
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6385427
• LogD (pH = 7.4): 3.3124962
• Log P: 3.6448
• Molar Refractivity: 40.7175 cm^3
• Polarizability: 14.731241 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic