[5-(2,4-difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-yl]methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 798687
• Molecular Formular: C21H21F2N3O4S
• Molecular Mass: 449.4709464
• Monoisotopic Mass: 449.12208361
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1COC(C1)(Cn1ncnc1)c1c(cc(cc1)F)F
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1COC(C1)(Cn1ncnc1)c1ccc(cc1F)F
• InChI: InChI=1S/C21H21F2N3O4S/c1-15-2-5-18(6-3-15)31(27,28)30-11-16-9-21(29-10-16,12-26-14-24-13-25-26)19-7-4-17(22)8-20(19)23/h2-8,13-14,16H,9-12H2,1H3
• InChIKey: DFWVLCJRFGIRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2,4-difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-yl]methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: [5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate
• Synonyms: (5r-cis)-toluene-4-sulfonic acid 5-(2,4-difluorophenyl)-5-(1h-1,2,4-triazol-1-yl)methyltetrahydrofuran-3-ylmethyl ester

Database IDs

• CAS Number: 149809-43-8

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.600553
• LogD (pH = 7.4): 3.6007807
• Log P: 3.6007836
• Molar Refractivity: 121.5694 cm^3
• Polarizability: 42.44554 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%