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160656-62-2 molecular structure
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ethanol 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium-5-sulfonate

ChemBase ID: 98923
Molecular Formular: C15H13F3O4S2
Molecular Mass: 378.3865296
Monoisotopic Mass: 378.02073556
SMILES and InChIs

SMILES:
[S+]1(c2c(ccc(c2)S(=O)(=O)[O-])c2c1cccc2)C(F)(F)F.OCC
Canonical SMILES:
[O-]S(=O)(=O)c1ccc2c(c1)[S+](c1c2cccc1)C(F)(F)F.CCO
InChI:
InChI=1S/C13H7F3O3S2.C2H6O/c14-13(15,16)20-11-4-2-1-3-9(11)10-6-5-8(7-12(10)20)21(17,18)19;1-2-3/h1-7H;3H,2H2,1H3
InChIKey:
FJDUGKUEBYZOPI-UHFFFAOYSA-N

Cite this record

CBID:98923 http://www.chembase.cn/molecule-98923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethanol 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium-5-sulfonate
IUPAC Traditional name
ethyl alcohol 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium-5-sulfonate
Synonyms
S-(Trifluoromethyl)dibenzothiophenium-3-sulphonate ethanolate 98%
CAS Number
160656-62-2
MDL Number
MFCD01321000
PubChem SID
162085249
PubChem CID
44717641

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC6328 external link Add to cart Please log in.
Data Source Data ID
PubChem 44717641 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.0980787  H Acceptors
H Donor LogD (pH = 5.5) 0.4350152 
LogD (pH = 7.4) 0.43501496  Log P 2.8114138 
Molar Refractivity 71.0591 cm3 Polarizability 29.458828 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
142-147°C expand Show data source
Flash Point
none°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - PC6328 external link
Trifluoromethylating agent, best for aqueous work up. Ask for technical literature

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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