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1079950-23-4 molecular structure
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3-[(tert-butyldimethylsilyl)oxy]-2-[(4-methylbenzenesulfonyl)oxy]propanenitrile

ChemBase ID: 163382
Molecular Formular: C16H25NO4SSi
Molecular Mass: 355.5245
Monoisotopic Mass: 355.12735582
SMILES and InChIs

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

Cite this record

CBID:163382 http://www.chembase.cn/molecule-163382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1079950-23-4
PubChem SID
162257517
PubChem CID
71314416

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B691580 external link Add to cart
PubChem 71314416 external link
Data Source Data ID Price
TRC
B691580 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314416 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7382  LogD (pH = 7.4) 3.7382 
Log P 3.7382  Molar Refractivity 87.1536 cm3
Polarizability 36.98751 Å3 Polar Surface Area 76.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform, expand Show data source
Apperance
Colourless Syrup 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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