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N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
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ChemBase ID:
96633
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Molecular Formular:
C10H6F17NO2S
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Molecular Mass:
527.1979944
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Monoisotopic Mass:
526.98477918
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SMILES and InChIs
SMILES:
S(=O)(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NCC
Canonical SMILES:
CCNS(=O)(=O)C(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/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3
InChIKey:
CCEKAJIANROZEO-UHFFFAOYSA-N
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Cite this record
CBID:96633 http://www.chembase.cn/molecule-96633.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
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IUPAC Traditional name
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Synonyms
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N-Ethyl perfluorooctylsulphonamide 96%
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N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanesulfonamide
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AI 3-29757
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Alstar
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FX 12
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FiniTron
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GX 071
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Mirex S
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N-Ethylperfluorooctanesulfonamide
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N-Ethylperfluorooctylsulfonamide
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Volcano
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Sulfluramid
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.64476
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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4.5366116
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LogD (pH = 7.4)
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4.493084
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Log P
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5.435436
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Molar Refractivity
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62.1596 cm3
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Polarizability
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24.583273 Å3
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Polar Surface Area
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46.17 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Apollo Scientific
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Genualdi, S., et al.: Environ. Sci. Technol., 44, 5534 (2010)
- • Bhhatarai, B., et al.: Chem. Res. Toxicol., 23, 528 (2010)
- • Liu, B., et al.: J. Agric. Food Chem., 58, 2673 (2010)
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PATENTS
PATENTS
PubChem Patent
Google Patent