methyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}benzoate

• ChemBase ID: 39717
• Molecular Formular: C14H9ClF3NO2S
• Molecular Mass: 347.7399696
• Monoisotopic Mass: 346.99946187
• SMILES: c1ccc(c(c1)C(=O)OC)Sc1c(cc(cn1)C(F)(F)F)Cl
• Canonical SMILES: COC(=O)c1ccccc1Sc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3NO2S/c1-21-13(20)9-4-2-3-5-11(9)22-12-10(15)6-8(7-19-12)14(16,17)18/h2-7H,1H3
• InChIKey: ZCZVFEXDWULTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}benzoate
• IUPAC Traditional name: methyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}benzoate
• Synonyms: Methyl 2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}benzenecarboxylate; Methyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulphanyl}benzenecarboxylate

Database IDs

• CAS Number: 385383-52-8
• MDL Number: MFCD03001227
• PubChem SID: 161003024
• PubChem CID: 2782974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.024149
• LogD (pH = 7.4): 5.0241504
• Log P: 5.0241504
• Molar Refractivity: 79.7025 cm^3
• Polarizability: 29.617865 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 101 - 102 °C; 101-102°C

Safety Information

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

Product Information

• Purity: >95%