methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate

C9H9F7O3S — CID 20510803

IUPACmethyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate
SMILESCOC(=O)C(CC(=O)SC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O3S/c1-19-6(18)4(3-5(17)20-2)7(10,11)8(12,13)9(14,15)16/h4H,3H2,1-2H3
InChIKeyKGLMZLOHSZZGDE-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.89
Rot. Bonds5

About methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate

methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate (PubChem CID 20510803) has the molecular formula C9H9F7O3S and a molecular weight of 330.22 g/mol. Its IUPAC name is methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate.

Molecular Properties

Compound Namemethyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate
PubChem CID20510803
Molecular FormulaC9H9F7O3S
Molecular Weight330.22 g/mol
Exact Mass330.02
IUPAC Namemethyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate
SMILESCOC(=O)C(CC(=O)SC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O3S/c1-19-6(18)4(3-5(17)20-2)7(10,11)8(12,13)9(14,15)16/h4H,3H2,1-2H3
InChIKeyKGLMZLOHSZZGDE-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate?
The IUPAC name of methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate (CID 20510803) is methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate.
What is the SMILES notation for methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate?
The canonical SMILES for methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate is COC(=O)C(CC(=O)SC)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate?
The InChIKey is KGLMZLOHSZZGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7O3S/c1-19-6(18)4(3-5(17)20-2)7(10,11)8(12,13)9(14,15)16/h4H,3H2,1-2H3.
What are the key properties of methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate?
methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate has a molecular weight of 330.22 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate is sourced from PubChem (CID 20510803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).