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239463-91-3 molecular structure
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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(prop-2-en-1-ylsulfanyl)decane

ChemBase ID: 9343
Molecular Formular: C13H9F17S
Molecular Mass: 520.2484144
Monoisotopic Mass: 520.01535103
SMILES and InChIs

SMILES:
FC(C(C(C(C(C(C(C(CCSCC=C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
C=CCSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C13H9F17S/c1-2-4-31-5-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2H,1,3-5H2
InChIKey:
VBSGTAMERRWOSX-UHFFFAOYSA-N

Cite this record

CBID:9343 http://www.chembase.cn/molecule-9343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(prop-2-en-1-ylsulfanyl)decane
IUPAC Traditional name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(prop-2-en-1-ylsulfanyl)decane
Synonyms
2-(Perfluorooctyl)ethyl allyl sulfide
Allyl 2-(perfluorooctyl)ethyl sulphide
Allyl 1H,1H,2H,2H-perfluorodecyl sulphide
CAS Number
239463-91-3
MDL Number
MFCD01862012
PubChem SID
160972650
PubChem CID
2737633

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737633 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.8771715  LogD (pH = 7.4) 7.8771715 
Log P 7.8771715  Molar Refractivity 70.7307 cm3
Polarizability 26.599953 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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