ethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate

C12H19F5O2S — CID 87339981

IUPACethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCC(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H19F5O2S/c1-3-6-9(10(18)19-4-2)20-8-5-7-11(13,14)12(15,16)17/h9H,3-8H2,1-2H3
InChIKeyLAYVHICQPHYCRY-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.43
Rot. Bonds9

About ethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate

ethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate (PubChem CID 87339981) has the molecular formula C12H19F5O2S and a molecular weight of 322.34 g/mol. Its IUPAC name is ethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
PubChem CID87339981
Molecular FormulaC12H19F5O2S
Molecular Weight322.34 g/mol
Exact Mass322.10
IUPAC Nameethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCC(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H19F5O2S/c1-3-6-9(10(18)19-4-2)20-8-5-7-11(13,14)12(15,16)17/h9H,3-8H2,1-2H3
InChIKeyLAYVHICQPHYCRY-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The IUPAC name of ethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate (CID 87339981) is ethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The canonical SMILES for ethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate is CCCC(SCCCC(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The InChIKey is LAYVHICQPHYCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F5O2S/c1-3-6-9(10(18)19-4-2)20-8-5-7-11(13,14)12(15,16)17/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
ethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate has a molecular weight of 322.34 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87339981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).