methyl 2-(methylsulfanyl)-4-(trifluoromethyl)benzoate

• ChemBase ID: 285177
• Molecular Formular: C10H9F3O2S
• Molecular Mass: 250.2374696
• Monoisotopic Mass: 250.02753519
• SMILES: c1(c(cc(C(F)(F)F)cc1)SC)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1SC)C(F)(F)F
• InChI: InChI=1S/C10H9F3O2S/c1-15-9(14)7-4-3-6(10(11,12)13)5-8(7)16-2/h3-5H,1-2H3
• InChIKey: GCTSLTMJLUIOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methylsulfanyl)-4-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 2-(methylsulfanyl)-4-(trifluoromethyl)benzoate
• Synonyms: methyl 2-(methylsulfanyl)-4-(trifluoromethyl)benzoate

Database IDs

• MDL Number: MFCD14635484
• PubChem SID: 180670708
• PubChem CID: 10944828

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.4827883
• Log P: 3.4827883
• Molar Refractivity: 56.8159 cm^3
• Polarizability: 20.84977 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4827883

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.689

Product Information

• Purity: 95%