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864-23-3 molecular structure
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2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-methylbenzene-1-sulfonate

ChemBase ID: 7723
Molecular Formular: C16H10F16O3S
Molecular Mass: 586.2882512
Monoisotopic Mass: 586.0095167
SMILES and InChIs

SMILES:
C(C(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)F)(F)F
Canonical SMILES:
FC(C(C(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
InChI:
InChI=1S/C16H10F16O3S/c1-7-2-4-8(5-3-7)36(33,34)35-6-10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)9(17)18/h2-5,9H,6H2,1H3
InChIKey:
PMXVBJFBLLGPKO-UHFFFAOYSA-N

Cite this record

CBID:7723 http://www.chembase.cn/molecule-7723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-methylbenzenesulfonate
Synonyms
1H,1H,9H-Perfluorononyl (4-methylphenyl)sulphonate 95%
1H,1H,9H-Perfluorononyl p-toluenesulfonate
CAS Number
864-23-3
MDL Number
MFCD00085895
PubChem SID
160971030
PubChem CID
2776265

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.78678  H Acceptors
H Donor LogD (pH = 5.5) 7.4163694 
LogD (pH = 7.4) 7.4163694  Log P 7.4163694 
Molar Refractivity 83.4404 cm3 Polarizability 32.563663 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
46.5°C expand Show data source
Boiling Point
171.5°C/2.3mm expand Show data source
Flash Point
none°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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