methyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl]benzoate

• ChemBase ID: 93681
• Molecular Formular: C11H11F3O3S
• Molecular Mass: 280.2634496
• Monoisotopic Mass: 280.03809987
• SMILES: S(c1ccccc1C(=O)OC)CC(O)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccccc1SCC(C(F)(F)F)O
• InChI: InChI=1S/C11H11F3O3S/c1-17-10(16)7-4-2-3-5-8(7)18-6-9(15)11(12,13)14/h2-5,9,15H,6H2,1H3
• InChIKey: CYSVSYZMNULSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl]benzoate
• IUPAC Traditional name: methyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl]benzoate
• Synonyms: Methyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulphanyl]benzenecarboxylate

Database IDs

• MDL Number: MFCD03001288
• PubChem SID: 162080366
• PubChem CID: 2783067

CALCULATED PROPERTIES

• Acid pKa: 11.129021
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6700149
• LogD (pH = 7.4): 2.6699347
• Log P: 2.6700158
• Molar Refractivity: 62.458 cm^3
• Polarizability: 23.380629 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158-160°C/1mm

Safety Information

• Storage Warning: Irritant