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104729-49-9 molecular structure
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1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethane-1-sulfonyl fluoride

ChemBase ID: 94880
Molecular Formular: C4HF9O3S
Molecular Mass: 300.0995688
Monoisotopic Mass: 299.95026887
SMILES and InChIs

SMILES:
S(=O)(=O)(C(C(OC(C(F)F)(F)F)(F)F)(F)F)F
Canonical SMILES:
FC(C(OC(C(S(=O)(=O)F)(F)F)(F)F)(F)F)F
InChI:
InChI=1S/C4HF9O3S/c5-1(6)2(7,8)16-3(9,10)4(11,12)17(13,14)15/h1H
InChIKey:
XLXYXEHVIIRCGY-UHFFFAOYSA-N

Cite this record

CBID:94880 http://www.chembase.cn/molecule-94880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethane-1-sulfonyl fluoride
IUPAC Traditional name
1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonyl fluoride
Synonyms
1,1,2,2-Tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulphonyl fluoride
CAS Number
104729-49-9
MDL Number
MFCD07778617
PubChem SID
162081534
PubChem CID
10881108

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 10881108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.815912  H Acceptors
H Donor LogD (pH = 5.5) 2.86432 
LogD (pH = 7.4) 2.86432  Log P 2.86432 
Molar Refractivity 33.1916 cm3 Polarizability 13.468615 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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