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

C13H12F9NO4S — CID 166535753

IUPACmethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate
SMILESCOC(=O)C(c1cc(OSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no1)C(C)C
InChIInChI=1S/C13H12F9NO4S/c1-5(2)8(9(24)25-3)6-4-7(23-26-6)27-28-13(21,22)11(16,17)10(14,15)12(18,19)20/h4-5,8H,1-3H3
InChIKeyZXILFVDCQQSFNB-UHFFFAOYSA-N
MW449.29 g/mol
LogP5.04
Rot. Bonds8

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

methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate (PubChem CID 166535753) has the molecular formula C13H12F9NO4S and a molecular weight of 449.29 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate
PubChem CID166535753
Molecular FormulaC13H12F9NO4S
Molecular Weight449.29 g/mol
Exact Mass449.03
IUPAC Namemethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate
SMILESCOC(=O)C(c1cc(OSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no1)C(C)C
InChIInChI=1S/C13H12F9NO4S/c1-5(2)8(9(24)25-3)6-4-7(23-26-6)27-28-13(21,22)11(16,17)10(14,15)12(18,19)20/h4-5,8H,1-3H3
InChIKeyZXILFVDCQQSFNB-UHFFFAOYSA-N
XLogP5.04
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.29
LogP ≤ 55.04
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 methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate (CID 166535753) is methyl 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 methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate is COC(=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 methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate?
The InChIKey is ZXILFVDCQQSFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F9NO4S/c1-5(2)8(9(24)25-3)6-4-7(23-26-6)27-28-13(21,22)11(16,17)10(14,15)12(18,19)20/h4-5,8H,1-3H3.
What are the key properties of methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate?
methyl 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 449.29 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 166535753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).