2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate

C16H13F17O2S — CID 100927249

IUPAC2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCSCCCC(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/C16H13F17O2S/c1-2-8(34)35-5-7-36-6-3-4-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h2H,1,3-7H2
InChIKeyOKUFIXCSAAUIAV-UHFFFAOYSA-N
MW592.31 g/mol
LogP7.24
Rot. Bonds14

About 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate

2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate (PubChem CID 100927249) has the molecular formula C16H13F17O2S and a molecular weight of 592.31 g/mol. Its IUPAC name is 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate
PubChem CID100927249
Molecular FormulaC16H13F17O2S
Molecular Weight592.31 g/mol
Exact Mass592.04
IUPAC Name2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCSCCCC(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/C16H13F17O2S/c1-2-8(34)35-5-7-36-6-3-4-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h2H,1,3-7H2
InChIKeyOKUFIXCSAAUIAV-UHFFFAOYSA-N
XLogP7.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.31
LogP ≤ 57.24
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-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate?
The IUPAC name of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate (CID 100927249) is 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate?
The canonical SMILES for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate is C=CC(=O)OCCSCCCC(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 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate?
The InChIKey is OKUFIXCSAAUIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F17O2S/c1-2-8(34)35-5-7-36-6-3-4-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h2H,1,3-7H2.
What are the key properties of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate?
2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate has a molecular weight of 592.31 g/mol, XLogP of 7.24, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylsulfanyl)ethyl prop-2-enoate is sourced from PubChem (CID 100927249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).