methyl 2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}acetate

• ChemBase ID: 101025
• Molecular Formular: C9H8F3NO4S
• Molecular Mass: 283.2243296
• Monoisotopic Mass: 283.0126134
• SMILES: S(=O)(=O)(CC(=O)OC)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)CS(=O)(=O)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO4S/c1-17-8(14)5-18(15,16)7-3-2-6(4-13-7)9(10,11)12/h2-4H,5H2,1H3
• InChIKey: PCBZIMCRNCIBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}acetate
• IUPAC Traditional name: methyl 2-[5-(trifluoromethyl)pyridin-2-ylsulfonyl]acetate
• Synonyms: methyl 2-{[5-(trifluoromethyl)-2-pyridyl]sulfonyl}acetate

Database IDs

• CAS Number: 142274-37-1
• MDL Number: MFCD00107950
• PubChem SID: 162087548
• PubChem CID: 2800689

CALCULATED PROPERTIES

• Acid pKa: 11.978284
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1486328
• LogD (pH = 7.4): 1.1486216
• Log P: 1.148633
• Molar Refractivity: 54.7966 cm^3
• Polarizability: 21.428036 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%