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222539-29-9 molecular structure
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(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 and InChIs

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

Cite this record

CBID:163371 http://www.chembase.cn/molecule-163371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
222539-29-9
PubChem SID
162257506
PubChem CID
11371791

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B691525 external link Add to cart
PubChem 11371791 external link
Data Source Data ID Price
TRC
B691525 external link Add to cart Please log in.
Data Source Data ID
PubChem 11371791 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7186  LogD (pH = 7.4) 4.7186 
Log P 4.7186  Molar Refractivity 91.6262 cm3
Polarizability 38.960896 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Apperance
Slightly Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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