ethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate

C14H14F9NO4S — CID 166459194

IUPACethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate
SMILESCCOC(=O)C(c1cc(OSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no1)C(C)C
InChIInChI=1S/C14H14F9NO4S/c1-4-26-10(25)9(6(2)3)7-5-8(24-27-7)28-29-14(22,23)12(17,18)11(15,16)13(19,20)21/h5-6,9H,4H2,1-3H3
InChIKeyDIYAZMZNTOXCLP-UHFFFAOYSA-N
MW463.32 g/mol
LogP5.43
Rot. Bonds9

About ethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate

ethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate (PubChem CID 166459194) has the molecular formula C14H14F9NO4S and a molecular weight of 463.32 g/mol. Its IUPAC name is ethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate
PubChem CID166459194
Molecular FormulaC14H14F9NO4S
Molecular Weight463.32 g/mol
Exact Mass463.05
IUPAC Nameethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate
SMILESCCOC(=O)C(c1cc(OSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no1)C(C)C
InChIInChI=1S/C14H14F9NO4S/c1-4-26-10(25)9(6(2)3)7-5-8(24-27-7)28-29-14(22,23)12(17,18)11(15,16)13(19,20)21/h5-6,9H,4H2,1-3H3
InChIKeyDIYAZMZNTOXCLP-UHFFFAOYSA-N
XLogP5.43
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.32
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate?
The IUPAC name of ethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate (CID 166459194) is ethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate is CCOC(=O)C(c1cc(OSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate?
The InChIKey is DIYAZMZNTOXCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F9NO4S/c1-4-26-10(25)9(6(2)3)7-5-8(24-27-7)28-29-14(22,23)12(17,18)11(15,16)13(19,20)21/h5-6,9H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate?
ethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate has a molecular weight of 463.32 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 166459194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).