2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate

C13H11F13O2S — CID 14251552

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F13O2S/c1-2-7(27)28-4-6-29-5-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2H,1,3-6H2
InChIKeyFYNZOHVBYICZBV-UHFFFAOYSA-N
MW478.27 g/mol
LogP5.58
Rot. Bonds11

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate (PubChem CID 14251552) has the molecular formula C13H11F13O2S and a molecular weight of 478.27 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate
PubChem CID14251552
Molecular FormulaC13H11F13O2S
Molecular Weight478.27 g/mol
Exact Mass478.03
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F13O2S/c1-2-7(27)28-4-6-29-5-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2H,1,3-6H2
InChIKeyFYNZOHVBYICZBV-UHFFFAOYSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.27
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate (CID 14251552) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate is C=CC(=O)OCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate?
The InChIKey is FYNZOHVBYICZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F13O2S/c1-2-7(27)28-4-6-29-5-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2H,1,3-6H2.
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate?
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate has a molecular weight of 478.27 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl prop-2-enoate is sourced from PubChem (CID 14251552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).