2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl]benzoic acid

• ChemBase ID: 42480
• Molecular Formular: C10H9F3O3S
• Molecular Mass: 266.2368696
• Monoisotopic Mass: 266.02244981
• SMILES: c1(C(=O)O)c(SCC(O)C(F)(F)F)cccc1
• Canonical SMILES: OC(C(F)(F)F)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C10H9F3O3S/c11-10(12,13)8(14)5-17-7-4-2-1-3-6(7)9(15)16/h1-4,8,14H,5H2,(H,15,16)
• InChIKey: GQKOZTHXABATEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl]benzoic acid
• Synonyms: 2-[(3,3,3-Trifluoro-2-hydroxypropyl)sulfanyl]-benzenecarboxylic acid; 2-[(3,3,3-Trifluoro-2-hydroxypropyl)sulphanyl]benzoic acid; 2-[(3,3,3-Trifluoro-2-hydroxypropyl)thio]benzoic acid; 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl]benzenecarboxylic acid

Database IDs

• MDL Number: MFCD05663825
• PubChem SID: 162047243
• PubChem CID: 2783080

CALCULATED PROPERTIES

• Acid pKa: 3.408742
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24490854
• LogD (pH = 7.4): -1.0766468
• Log P: 2.3241217
• Molar Refractivity: 57.6889 cm^3
• Polarizability: 21.362179 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

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

Product Information

• Purity: >95%