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376-14-7 molecular structure
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2-(N-ethylheptadecafluorooctanesulfonamido)ethyl 2-methylprop-2-enoate

ChemBase ID: 93253
Molecular Formular: C16H14F17NO4S
Molecular Mass: 639.3245144
Monoisotopic Mass: 639.03720867
SMILES and InChIs

SMILES:
S(=O)(=O)(C(C(C(F)(F)C(F)(F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N(CCOC(=O)C(=C)C)CC
Canonical SMILES:
CCN(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)CCOC(=O)C(=C)C
InChI:
InChI=1S/C16H14F17NO4S/c1-4-34(5-6-38-8(35)7(2)3)39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h2,4-6H2,1,3H3
InChIKey:
DBCGADAHIXJHCE-UHFFFAOYSA-N

Cite this record

CBID:93253 http://www.chembase.cn/molecule-93253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(N-ethylheptadecafluorooctanesulfonamido)ethyl 2-methylprop-2-enoate
IUPAC Traditional name
2-(N-ethylheptadecafluorooctanesulfonamido)ethyl 2-methylprop-2-enoate
Synonyms
2-[Ethyl(perfluorooct-1-yl)sulphonamido]ethyl methacrylate
2-{Ethyl[(heptadecafluorooct-1-yl)sulphonyl]amino}ethyl 2-methylprop-2-enoate
2-{Ethyl[(heptadecafluorooct-1-yl)sulphonyl]amino}ethyl methacrylate
CAS Number
376-14-7
MDL Number
MFCD00080738
PubChem SID
162079938
PubChem CID
67823

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 67823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.7953124  LogD (pH = 7.4) 6.7953124 
Log P 6.7953124  Molar Refractivity 91.5049 cm3
Polarizability 35.338478 Å3 Polar Surface Area 63.68 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
48-55°C expand Show data source
Boiling Point
138-139°C expand Show data source
Flash Point
>110°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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