(Z)-[1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}phenyl)-2,2,2-trifluoroethylidene]amino 4-methylbenzene-1-sulfonate

• ChemBase ID: 179071
• Molecular Formular: C22H28F3NO4SSi
• Molecular Mass: 487.6077296
• Monoisotopic Mass: 487.14604057
• SMILES: c1c(ccc(c1)CO[Si](C(C)(C)C)(C)C)/C(=N/OS(=O)(=O)c1ccc(cc1)C)/C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O/N=C(\C(F)(F)F)/c1ccc(cc1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C22H28F3NO4SSi/c1-16-7-13-19(14-8-16)31(27,28)30-26-20(22(23,24)25)18-11-9-17(10-12-18)15-29-32(5,6)21(2,3)4/h7-14H,15H2,1-6H3/b26-20-
• InChIKey: QGOUWLJEIYYHJB-QOMWVZHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-[1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}phenyl)-2,2,2-trifluoroethylidene]amino 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (Z)-[1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}phenyl)-2,2,2-trifluoroethylidene]amino 4-methylbenzenesulfonate
• Synonyms: 1-[4-[[[(1,1-Dimethylethyl)dimethylsilyl]oxy]methyl]phenyl]-2,2,2-trifluoro-ethanone O-[(4-Methylphenyl)sulfonyl]oxime; 4-[2,2,2-Trifluoroethyl-1-O-((4-methylphenyl)sulfonyl)oxime]benzyl Alcohol tert-Butyl(dimethyl)silyl Ether

Database IDs

• CAS Number: 87736-80-9
• PubChem SID: 164234981
• PubChem CID: 13063201

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.1151
• LogD (pH = 7.4): 7.1151
• Log P: 7.1151
• Molar Refractivity: 115.8994 cm^3
• Polarizability: 46.660255 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ehtyl Acetate; Methanol
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T790150

Intermediate in the preparation of a novel photolabeling and cross-linking reagent.