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70962-62-8 molecular structure
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2,4,6-triphenyl-1λ4-pyran-1-ylium trifluoromethanesulfonate

ChemBase ID: 102004
Molecular Formular: C24H17F3O4S
Molecular Mass: 458.4495896
Monoisotopic Mass: 458.07996468
SMILES and InChIs

SMILES:
S(=O)(=O)(C(F)(F)F)[O-].[o+]1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)c1cc([o+]c(c1)c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C23H17O.CHF3O3S/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;2-1(3,4)8(5,6)7/h1-17H;(H,5,6,7)/q+1;/p-1
InChIKey:
YLZGGQOWTSBLMX-UHFFFAOYSA-M

Cite this record

CBID:102004 http://www.chembase.cn/molecule-102004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,6-triphenyl-1λ4-pyran-1-ylium trifluoromethanesulfonate
IUPAC Traditional name
2,4,6-triphenyl-1λ4-pyran-1-ylium triflate
Synonyms
2,4,6-triphenylpyranium trifluoromethanesulfonate
CAS Number
70962-62-8
MDL Number
MFCD00051894
PubChem SID
162088124
PubChem CID
2778031

DATA SOURCES

DATA SOURCES

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Maybridge
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Data Source Data ID
PubChem 2778031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.7099  LogD (pH = 7.4) 6.7099 
Log P 6.7099  Molar Refractivity 116.9394 cm3
Polarizability 42.19033 Å3 Polar Surface Area 13.14 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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