2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate

C11H11F9O2S — CID 71413802

IUPAC2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F9O2S/c1-2-7(21)22-4-6-23-5-3-8(12,13)9(14,15)10(16,17)11(18,19)20/h2H,1,3-6H2
InChIKeyWXSKBLDZTUFRII-UHFFFAOYSA-N
MW378.26 g/mol
LogP4.31
Rot. Bonds9

About 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate

2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate (PubChem CID 71413802) has the molecular formula C11H11F9O2S and a molecular weight of 378.26 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate
PubChem CID71413802
Molecular FormulaC11H11F9O2S
Molecular Weight378.26 g/mol
Exact Mass378.03
IUPAC Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F9O2S/c1-2-7(21)22-4-6-23-5-3-8(12,13)9(14,15)10(16,17)11(18,19)20/h2H,1,3-6H2
InChIKeyWXSKBLDZTUFRII-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.31
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-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate (CID 71413802) is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate is C=CC(=O)OCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate?
The InChIKey is WXSKBLDZTUFRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F9O2S/c1-2-7(21)22-4-6-23-5-3-8(12,13)9(14,15)10(16,17)11(18,19)20/h2H,1,3-6H2.
What are the key properties of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate?
2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate has a molecular weight of 378.26 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethyl prop-2-enoate is sourced from PubChem (CID 71413802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).