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81128-01-0 molecular structure
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2,4-diphenyl-5,6,7,8-tetrahydro-1$l^{4}-chromen-1-ylium trifluoromethanesulfonate

ChemBase ID: 8792
Molecular Formular: C22H19F3O4S
Molecular Mass: 436.4440696
Monoisotopic Mass: 436.09561475
SMILES and InChIs

SMILES:
S(=O)(=O)(C(F)(F)F)[O-].c1(cc([o+]c2c1CCCC2)c1ccccc1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)c1[o+]c2CCCCc2c(c1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C21H19O.CHF3O3S/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)22-20-14-8-7-13-18(19)20;2-1(3,4)8(5,6)7/h1-6,9-12,15H,7-8,13-14H2;(H,5,6,7)/q+1;/p-1
InChIKey:
LTJCXSMAZCZPIK-UHFFFAOYSA-M

Cite this record

CBID:8792 http://www.chembase.cn/molecule-8792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-diphenyl-5,6,7,8-tetrahydro-1$l^{4}-chromen-1-ylium trifluoromethanesulfonate
IUPAC Traditional name
2,4-diphenyl-5,6,7,8-tetrahydro-1$l^{4}-chromen-1-ylium triflate
Synonyms
2,4-Diphenyl-5,6,7,8-tetrahydrochromenylium trifluoromethanesulfonate
2,4-Diphenyl-5,6,7,8-tetrahydrochromenylium trifluoromethanesulphonate, tech
CAS Number
81128-01-0
MDL Number
MFCD00051892
PubChem SID
160972099
PubChem CID
2737141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737141 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.1039  LogD (pH = 7.4) 6.1039 
Log P 6.1039  Molar Refractivity 109.4394 cm3
Polarizability 37.477913 Å3 Polar Surface Area 13.14 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
181-183°C expand Show data source
Storage Warning
Corrosive expand Show data source
MOISTURE SENSITIVE, KEEP COLD expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
tech expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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