methyl 2-{[(3-fluorophenyl)methyl]sulfanyl}benzoate

• ChemBase ID: 40089
• Molecular Formular: C15H13FO2S
• Molecular Mass: 276.3259232
• Monoisotopic Mass: 276.06202888
• SMILES: c1(C(=O)OC)c(SCc2cc(F)ccc2)cccc1
• Canonical SMILES: COC(=O)c1ccccc1SCc1cccc(c1)F
• InChI: InChI=1S/C15H13FO2S/c1-18-15(17)13-7-2-3-8-14(13)19-10-11-5-4-6-12(16)9-11/h2-9H,10H2,1H3
• InChIKey: HZYHMYGNFVXVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(3-fluorophenyl)methyl]sulfanyl}benzoate
• IUPAC Traditional name: methyl 2-{[(3-fluorophenyl)methyl]sulfanyl}benzoate
• Synonyms: Methyl 2-[(3-fluorobenzyl)sulfanyl]-benzenecarboxylate; Methyl 2-[(3-fluorobenzyl)sulphanyl]benzenecarboxylate; methyl 2-[(3-fluorobenzyl)sulfanyl]benzenecarboxylate

Database IDs

• MDL Number: MFCD03001233
• PubChem SID: 162044852
• PubChem CID: 2782976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.368337
• LogD (pH = 7.4): 4.368337
• Log P: 4.368337
• Molar Refractivity: 75.7204 cm^3
• Polarizability: 28.884348 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

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

Product Information

• Purity: >95%