methyl 6-[(4-methylbenzenesulfonyl)oxy]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 280110
• Molecular Formular: C17H12F3NO5S2
• Molecular Mass: 431.4060896
• Monoisotopic Mass: 431.01089915
• SMILES: S(=O)(=O)(Oc1nc2c(cc(s2)C(=O)OC)c(C(F)(F)F)c1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)c1cc2c(s1)nc(cc2C(F)(F)F)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H12F3NO5S2/c1-9-3-5-10(6-4-9)28(23,24)26-14-8-12(17(18,19)20)11-7-13(16(22)25-2)27-15(11)21-14/h3-8H,1-2H3
• InChIKey: MAMDXTGARNIXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(4-methylbenzenesulfonyl)oxy]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-[(4-methylbenzenesulfonyl)oxy]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-{[(4-methylphenyl)sulfonyl]oxy}-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD03656278
• PubChem SID: 180665641
• PubChem CID: 2386935

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3375297
• LogD (pH = 7.4): 5.33753
• Log P: 5.33753
• Molar Refractivity: 95.214 cm^3
• Polarizability: 36.883385 Å^3
• Polar Surface Area: 82.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.814

Product Information

• Purity: 95%