3-[(tert-butyldimethylsilyl)oxy]-2-[(4-methylbenzenesulfonyl)oxy]propanenitrile

• ChemBase ID: 163382
• Molecular Formular: C16H25NO4SSi
• Molecular Mass: 355.5245
• Monoisotopic Mass: 355.12735582
• SMILES: C(C(OS(=O)(=O)c1ccc(cc1)C)C#N)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: N#CC(OS(=O)(=O)c1ccc(cc1)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C16H25NO4SSi/c1-13-7-9-15(10-8-13)22(18,19)21-14(11-17)12-20-23(5,6)16(2,3)4/h7-10,14H,12H2,1-6H3
• InChIKey: PIXYABSVURGQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butyldimethylsilyl)oxy]-2-[(4-methylbenzenesulfonyl)oxy]propanenitrile
• IUPAC Traditional name: 3-[(tert-butyldimethylsilyl)oxy]-2-[(4-methylbenzenesulfonyl)oxy]propanenitrile
• Synonyms: 3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-2-[[(4-methylphenyl)sulfonyl]oxy]-propanenitrile; 3-(tert-Butyldimethylsilyloxy)-2-hydroxy-2-O-tosyl-propanenitrile

Database IDs

• CAS Number: 1079950-23-4
• PubChem SID: 162257517
• PubChem CID: 71314416

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7382
• LogD (pH = 7.4): 3.7382
• Log P: 3.7382
• Molar Refractivity: 87.1536 cm^3
• Polarizability: 36.98751 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform,
• Apperance: Colourless Syrup