ethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate

C23H16F20O5S — CID 134958051

IUPACethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate
SMILESCCC/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccc(C(=O)OCC)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H16F20O5S/c1-3-5-12(13(48-49(45,46)23(41,42)43)10-6-8-11(9-7-10)14(44)47-4-2)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)40/h6-9H,3-5H2,1-2H3/b13-12+
InChIKeyNKEDIWOGTCRROR-OUKQBFOZSA-N
MW784.40 g/mol
LogP9.25
Rot. Bonds14

About ethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate

ethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate (PubChem CID 134958051) has the molecular formula C23H16F20O5S and a molecular weight of 784.40 g/mol. Its IUPAC name is ethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate
PubChem CID134958051
Molecular FormulaC23H16F20O5S
Molecular Weight784.40 g/mol
Exact Mass784.04
IUPAC Nameethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate
SMILESCCC/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccc(C(=O)OCC)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H16F20O5S/c1-3-5-12(13(48-49(45,46)23(41,42)43)10-6-8-11(9-7-10)14(44)47-4-2)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)40/h6-9H,3-5H2,1-2H3/b13-12+
InChIKeyNKEDIWOGTCRROR-OUKQBFOZSA-N
XLogP9.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.40
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate?
The IUPAC name of ethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate (CID 134958051) is ethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate is CCC/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccc(C(=O)OCC)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate?
The InChIKey is NKEDIWOGTCRROR-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H16F20O5S/c1-3-5-12(13(48-49(45,46)23(41,42)43)10-6-8-11(9-7-10)14(44)47-4-2)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)40/h6-9H,3-5H2,1-2H3/b13-12+.
What are the key properties of ethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate?
ethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate has a molecular weight of 784.40 g/mol, XLogP of 9.25, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-propyl-1-(trifluoromethylsulfonyloxy)dec-1-enyl]benzoate is sourced from PubChem (CID 134958051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).