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255056-48-5 molecular structure
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{4-[2-(tert-butoxy)-2-oxoethoxy]naphthalen-1-yl}diphenylsulfanium trifluoromethanesulfonate

ChemBase ID: 146601
Molecular Formular: C29H27F3O6S2
Molecular Mass: 592.6462896
Monoisotopic Mass: 592.12011524
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)COc1ccc(c2c1cccc2)[S+](c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
Canonical SMILES:
[O-]S(=O)(=O)C(F)(F)F.O=C(OC(C)(C)C)COc1ccc(c2c1cccc2)[S+](c1ccccc1)c1ccccc1
InChI:
InChI=1S/C28H27O3S.CHF3O3S/c1-28(2,3)31-27(29)20-30-25-18-19-26(24-17-11-10-16-23(24)25)32(21-12-6-4-7-13-21)22-14-8-5-9-15-22;2-1(3,4)8(5,6)7/h4-19H,20H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKey:
KOBGGMCIVQRQCL-UHFFFAOYSA-M

Cite this record

CBID:146601 http://www.chembase.cn/molecule-146601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[2-(tert-butoxy)-2-oxoethoxy]naphthalen-1-yl}diphenylsulfanium trifluoromethanesulfonate
IUPAC Traditional name
{4-[2-(tert-butoxy)-2-oxoethoxy]naphthalen-1-yl}diphenylsulfanium triflate
Synonyms
(4-(Diphenyl)sulfonium)naphthyloxyacetate triflate
(tert-Butoxycarbonylmethoxynaphthyl)diphenylsulfonium trifluoromethanesulfonate
(tert-Butoxycarbonylmethoxynaphthyl)-diphenylsulfonium triflate
(4-(二苯基)锍)萘氧乙酸三氟甲基磺酸酯
(叔丁氧基羰基甲氧基萘)二苯基锍三氟甲磺酸酯
(叔丁氧基羰基甲氧基萘)二苯基锍三氟甲基磺酸酯
CAS Number
255056-48-5
MDL Number
MFCD04039252
PubChem SID
24874594
162240795
PubChem CID
16213835

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
526991 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213835 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.4722853  LogD (pH = 7.4) 5.4722853 
Log P 5.4722853  Molar Refractivity 129.7514 cm3
Polarizability 52.875286 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146-150 °C(lit.) expand Show data source
Absorption Wavelength
λmax 233 nm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C29H27F3O6S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 526991 external link
Application
Cationic photoinitiator. Photoacid generator.
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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