4-(pentafluoro-λ6-sulfanyl)benzoic acid

• ChemBase ID: 93441
• Molecular Formular: C7H5F5O2S
• Molecular Mass: 248.170416
• Monoisotopic Mass: 247.9930415
• SMILES: S(c1ccc(cc1)C(=O)O)(F)(F)(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H5F5O2S/c8-15(9,10,11,12)6-3-1-5(2-4-6)7(13)14/h1-4H,(H,13,14)
• InChIKey: KNXWKVQRYPQFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pentafluoro-λ^6-sulfanyl)benzoic acid; 4-(pentafluoro-$l^{6}-sulfanyl)benzoic acid
• IUPAC Traditional name: 4-(pentafluoro-λ^6-sulfanyl)benzoic acid; 4-(pentafluoro-$l^{6}-sulfanyl)benzoic acid
• Synonyms: 4-(Pentafluorothio)benzoic acid; 4-Carboxyphenylsulphur pentafluoride; 4-(Pentafluorosulphanyl)benzoic acid; 4-(Pentafluorothio)benzoic acid

Database IDs

• CAS Number: 832-32-6
• MDL Number: MFCD03788718
• PubChem SID: 162080126
• PubChem CID: 2779210

CALCULATED PROPERTIES

• Acid pKa: 2.355924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41145405
• LogD (pH = 7.4): -0.21747868
• Log P: 3.4451
• Molar Refractivity: 45.9928 cm^3
• Polarizability: 16.570715 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-193°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%