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87736-80-9 molecular structure
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(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 and InChIs

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

Cite this record

CBID:179071 http://www.chembase.cn/molecule-179071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
87736-80-9
PubChem SID
164234981
PubChem CID
13063201

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T790150 external link Add to cart
PubChem 13063201 external link
Data Source Data ID Price
TRC
T790150 external link Add to cart Please log in.
Data Source Data ID
PubChem 13063201 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.1151  LogD (pH = 7.4) 7.1151 
Log P 7.1151  Molar Refractivity 115.8994 cm3
Polarizability 46.660255 Å3 Polar Surface Area 64.96 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ehtyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Light Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T790150 external link
Intermediate in the preparation of a novel photolabeling and cross-linking reagent.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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