(2S)-3-[(tert-butyldimethylsilyl)oxy]-2-methylpropyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 163371
• Molecular Formular: C17H30O4SSi
• Molecular Mass: 358.5682
• Monoisotopic Mass: 358.16340697
• SMILES: c1(ccc(cc1)C)S(=O)(=O)OC[C@H](CO[Si](C(C)(C)C)(C)C)C
• Canonical SMILES: C[C@H](COS(=O)(=O)c1ccc(cc1)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C17H30O4SSi/c1-14-8-10-16(11-9-14)22(18,19)20-12-15(2)13-21-23(6,7)17(3,4)5/h8-11,15H,12-13H2,1-7H3/t15-/m1/s1
• InChIKey: RMSGBSHWVCGDTD-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[(tert-butyldimethylsilyl)oxy]-2-methylpropyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (2S)-3-[(tert-butyldimethylsilyl)oxy]-2-methylpropyl 4-methylbenzenesulfonate
• Synonyms: (2S)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-2-methyl-1-propanol 4-Methylbenzenesulfonate; (2S)-3-{[tert-Butyl(dimethyl)silyl]oxy}-2-methylpropan-1-yl Tosylate

Database IDs

• CAS Number: 222539-29-9
• PubChem SID: 162257506
• PubChem CID: 11371791

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7186
• LogD (pH = 7.4): 4.7186
• Log P: 4.7186
• Molar Refractivity: 91.6262 cm^3
• Polarizability: 38.960896 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Slightly Yellow Oil