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

C13H12F9NO6S — CID 139530876

IUPACmethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate
SMILESCOC(=O)C(c1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no1)C(C)C
InChIInChI=1S/C13H12F9NO6S/c1-5(2)8(9(24)27-3)6-4-7(23-28-6)29-30(25,26)13(21,22)11(16,17)10(14,15)12(18,19)20/h4-5,8H,1-3H3
InChIKeyFUBQLISBTGYALH-UHFFFAOYSA-N
MW481.29 g/mol
LogP3.72
Rot. Bonds8

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

methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate (PubChem CID 139530876) has the molecular formula C13H12F9NO6S and a molecular weight of 481.29 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate
PubChem CID139530876
Molecular FormulaC13H12F9NO6S
Molecular Weight481.29 g/mol
Exact Mass481.02
IUPAC Namemethyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate
SMILESCOC(=O)C(c1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no1)C(C)C
InChIInChI=1S/C13H12F9NO6S/c1-5(2)8(9(24)27-3)6-4-7(23-28-6)29-30(25,26)13(21,22)11(16,17)10(14,15)12(18,19)20/h4-5,8H,1-3H3
InChIKeyFUBQLISBTGYALH-UHFFFAOYSA-N
XLogP3.72
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate
CID 166127934
methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate
CID 139531158
methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate
CID 168896652
methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 168903863
tert-butyl 3-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]azetidine-1-carboxylate
CID 169000411
(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10740082
diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate
CID 162534889
methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 170350155
methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate
CID 140881952
ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 10789614
(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 13168749
ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate
CID 163401175

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate (CID 139530876) is methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-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-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate is COC(=O)C(c1cc(OS(=O)(=O)C(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-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate?
The InChIKey is FUBQLISBTGYALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F9NO6S/c1-5(2)8(9(24)27-3)6-4-7(23-28-6)29-30(25,26)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-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate?
methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate has a molecular weight of 481.29 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 139530876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).