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

• ChemBase ID: 54216
• Molecular Formular: C9H7ClF3NO2S
• Molecular Mass: 285.6705896
• Monoisotopic Mass: 284.98381181
• SMILES: c1(cnc(c(c1)Cl)SCC(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)CSc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO2S/c1-16-7(15)4-17-8-6(10)2-5(3-14-8)9(11,12)13/h2-3H,4H2,1H3
• InChIKey: QVAOQFSVNMEAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
• Synonyms: Methyl (3-chloro-5-(trifluoromethyl)pyridin-2-ylsulfanyl)acetate

Database IDs

• CAS Number: 1024368-23-7
• MDL Number: MFCD00245199
• PubChem SID: 162058979
• PubChem CID: 5073349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7726781
• LogD (pH = 7.4): 2.7726846
• Log P: 2.7726846
• Molar Refractivity: 58.7533 cm^3
• Polarizability: 22.121857 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%