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42977-21-9 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-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)disulfanyl]decane

ChemBase ID: 97427
Molecular Formular: C20H8F34S2
Molecular Mass: 958.3532288
Monoisotopic Mass: 957.95245174
SMILES and InChIs

SMILES:
FC(F)(F)C(C(C(C(C(F)(F)C(C(CCSSCCC(C(C(F)(F)C(F)(F)C(F)(F)C(F)(C(C(F)(F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCSSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
InChI:
InChI=1S/C20H8F34S2/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-55-56-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2
InChIKey:
PFSDZNASIFXROJ-UHFFFAOYSA-N

Cite this record

CBID:97427 http://www.chembase.cn/molecule-97427.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-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)disulfanyl]decane
IUPAC Traditional name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)disulfanyl]decane
Synonyms
Bis(1H,1H,2H,2H-perfluorodecyl)disulphide 97%
CAS Number
42977-21-9
MDL Number
MFCD08457554
PubChem SID
162084034
PubChem CID
3016400

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 3016400 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 13.558404  LogD (pH = 7.4) 13.558404 
Log P 13.558404  Molar Refractivity 112.2474 cm3
Polarizability 43.395405 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 21  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
75°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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