3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 282631
• Molecular Formular: C15H11F3N2O4S
• Molecular Mass: 372.3190496
• Monoisotopic Mass: 372.0391625
• SMILES: S(=O)(=O)(Oc1nc2c(c(C(F)(F)F)c1)c(no2)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1nc2onc(c2c(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H11F3N2O4S/c1-8-3-5-10(6-4-8)25(21,22)24-12-7-11(15(16,17)18)13-9(2)20-23-14(13)19-12/h3-7H,1-2H3
• InChIKey: WVKHEWRMAADPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl 4-methylbenzenesulfonate
• Synonyms: 3-methyl-4-(trifluoromethyl)isoxazolo[5,4-b]pyridin-6-yl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD09040704
• PubChem SID: 180668162
• PubChem CID: 16228750

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8403811
• LogD (pH = 7.4): 3.840382
• Log P: 3.840382
• Molar Refractivity: 82.4257 cm^3
• Polarizability: 31.50977 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.836

Product Information

• Purity: 95%