2-[(2,2,2-trifluoroethyl)sulfanyl]benzoic acid

• ChemBase ID: 258697
• Molecular Formular: C9H7F3O2S
• Molecular Mass: 236.2108896
• Monoisotopic Mass: 236.01188512
• SMILES: c1(C(=O)O)c(SCC(F)(F)F)cccc1
• Canonical SMILES: OC(=O)c1ccccc1SCC(F)(F)F
• InChI: InChI=1S/C9H7F3O2S/c10-9(11,12)5-15-7-4-2-1-3-6(7)8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: OCTLXWNDUQYRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,2-trifluoroethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(2,2,2-trifluoroethyl)sulfanyl]benzoic acid
• Synonyms: 2-[(2,2,2-trifluoroethyl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD09735608
• PubChem SID: 164314607
• PubChem CID: 16788843

CALCULATED PROPERTIES

• Acid pKa: 3.3953931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.84411985
• LogD (pH = 7.4): -0.46797693
• Log P: 2.9360986
• Molar Refractivity: 51.4232 cm^3
• Polarizability: 18.847088 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.096

Product Information

• Purity: 95%