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

• ChemBase ID: 61412
• Molecular Formular: C7H5F5O2S
• Molecular Mass: 248.170416
• Monoisotopic Mass: 247.9930415
• SMILES: C(=O)(c1cc(ccc1)S(F)(F)(F)(F)F)O
• Canonical SMILES: OC(=O)c1cccc(c1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H5F5O2S/c8-15(9,10,11,12)6-3-1-2-5(4-6)7(13)14/h1-4H,(H,13,14)
• InChIKey: AKFDIYXSRGLRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentafluoro-$l^{6}-sulfanyl)benzoic acid
• IUPAC Traditional name: 3-(pentafluoro-$l^{6}-sulfanyl)benzoic acid
• Synonyms: 3-Carboxyphenylsulphur pentafluoride; 3-(Pentafluorosulphanyl)benzoic acid; 3-(Pentafluorothio)benzoic acid; 3-Sulfurpentafluorobenzoic acid

Database IDs

• CAS Number: 833-96-5
• MDL Number: MFCD03788519
• PubChem SID: 162027153
• PubChem CID: 2779209

CALCULATED PROPERTIES

• Acid pKa: 3.5836651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5309342
• LogD (pH = 7.4): 0.0026454579
• Log P: 3.4451
• Molar Refractivity: 45.9928 cm^3
• Polarizability: 16.568964 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157°C; 160-162°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 90%