2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C12H8F14O4S — CID 14574865

IUPAC2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCCSCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F14O4S/c13-7(14,9(17,18)11(21,22)23)5(27)29-1-3-31-4-2-30-6(28)8(15,16)10(19,20)12(24,25)26/h1-4H2
InChIKeyDJTKRSHHSSMFGH-UHFFFAOYSA-N
MW514.23 g/mol
LogP4.47
Rot. Bonds10

About 2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 14574865) has the molecular formula C12H8F14O4S and a molecular weight of 514.23 g/mol. Its IUPAC name is 2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID14574865
Molecular FormulaC12H8F14O4S
Molecular Weight514.23 g/mol
Exact Mass513.99
IUPAC Name2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCCSCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F14O4S/c13-7(14,9(17,18)11(21,22)23)5(27)29-1-3-31-4-2-30-6(28)8(15,16)10(19,20)12(24,25)26/h1-4H2
InChIKeyDJTKRSHHSSMFGH-UHFFFAOYSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.23
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 14574865) is 2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCCSCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is DJTKRSHHSSMFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F14O4S/c13-7(14,9(17,18)11(21,22)23)5(27)29-1-3-31-4-2-30-6(28)8(15,16)10(19,20)12(24,25)26/h1-4H2.
What are the key properties of 2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 514.23 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethylsulfanyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 14574865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).