[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate

C11H9F11O4S — CID 122423662

IUPAC[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H9F11O4S/c1-5(2)6(23)26-4-3-7(12,13)8(14,15)9(16,10(17,18)19)27(24,25)11(20,21)22/h1,3-4H2,2H3
InChIKeyZKWUCPDJKRLTJJ-UHFFFAOYSA-N
MW446.23 g/mol
LogP3.93
Rot. Bonds7

About [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate

[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate (PubChem CID 122423662) has the molecular formula C11H9F11O4S and a molecular weight of 446.23 g/mol. Its IUPAC name is [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate
PubChem CID122423662
Molecular FormulaC11H9F11O4S
Molecular Weight446.23 g/mol
Exact Mass446.00
IUPAC Name[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H9F11O4S/c1-5(2)6(23)26-4-3-7(12,13)8(14,15)9(16,10(17,18)19)27(24,25)11(20,21)22/h1,3-4H2,2H3
InChIKeyZKWUCPDJKRLTJJ-UHFFFAOYSA-N
XLogP3.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.23
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate
CID 2776206
3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,12,12,12-nonadecafluorododecyl 2-methylprop-2-enoate
CID 122657841
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 170852384
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate
CID 54159363
[3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
CID 135351657
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid
CID 86639890
3,3,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 2-methylprop-2-enoate
CID 122657835
2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 89309082
2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]ethyl 2-methylprop-2-enoate
CID 87903552
[3-hydroxy-3-methyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 122518361
2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl 2-methylprop-2-enoate
CID 175028750

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate (CID 122423662) is [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate?
The InChIKey is ZKWUCPDJKRLTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F11O4S/c1-5(2)6(23)26-4-3-7(12,13)8(14,15)9(16,10(17,18)19)27(24,25)11(20,21)22/h1,3-4H2,2H3.
What are the key properties of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate?
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate has a molecular weight of 446.23 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122423662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).