2-hydroxy-5-(pentafluoro-$l^{6}-sulfanyl)benzaldehyde

• ChemBase ID: 98280
• Molecular Formular: C7H5F5O2S
• Molecular Mass: 248.170416
• Monoisotopic Mass: 247.9930415
• SMILES: S(c1cc(c(cc1)O)C=O)(F)(F)(F)(F)F
• Canonical SMILES: O=Cc1cc(ccc1O)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H5F5O2S/c8-15(9,10,11,12)6-1-2-7(14)5(3-6)4-13/h1-4,14H
• InChIKey: GNLGOMVJAGNVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(pentafluoro-$l^{6}-sulfanyl)benzaldehyde
• IUPAC Traditional name: 2-hydroxy-5-(pentafluoro-$l^{6}-sulfanyl)benzaldehyde
• Synonyms: 3-Formyl-4-hydroxyphenylsulphur pentafluoride; 2-Hydroxy-5-(pentafluorothio)benzaldehyde

Database IDs

• MDL Number: MFCD11501046
• PubChem SID: 162084727
• PubChem CID: 45933657

CALCULATED PROPERTIES

• Acid pKa: 6.792349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9487512
• LogD (pH = 7.4): 3.2714233
• Log P: 3.9703
• Molar Refractivity: 47.3015 cm^3
• Polarizability: 16.712126 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant