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

C13H13F8NO4S — CID 167081227

IUPACmethyl 3-methyl-2-[3-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate
SMILESCOC(=O)C(c1cc(OSC(F)C(F)(F)C(F)(F)C(F)(F)F)no1)C(C)C
InChIInChI=1S/C13H13F8NO4S/c1-5(2)8(9(23)24-3)6-4-7(22-25-6)26-27-10(14)11(15,16)12(17,18)13(19,20)21/h4-5,8,10H,1-3H3
InChIKeyJJJZEEKGXXJDKL-UHFFFAOYSA-N
MW431.30 g/mol
LogP4.74
Rot. Bonds8

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

methyl 3-methyl-2-[3-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate (PubChem CID 167081227) has the molecular formula C13H13F8NO4S and a molecular weight of 431.30 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate
PubChem CID167081227
Molecular FormulaC13H13F8NO4S
Molecular Weight431.30 g/mol
Exact Mass431.04
IUPAC Namemethyl 3-methyl-2-[3-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate
SMILESCOC(=O)C(c1cc(OSC(F)C(F)(F)C(F)(F)C(F)(F)F)no1)C(C)C
InChIInChI=1S/C13H13F8NO4S/c1-5(2)8(9(23)24-3)6-4-7(22-25-6)26-27-10(14)11(15,16)12(17,18)13(19,20)21/h4-5,8,10H,1-3H3
InChIKeyJJJZEEKGXXJDKL-UHFFFAOYSA-N
XLogP4.74
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 54.74
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-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate (CID 167081227) is methyl 3-methyl-2-[3-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate is COC(=O)C(c1cc(OSC(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-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate?
The InChIKey is JJJZEEKGXXJDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F8NO4S/c1-5(2)8(9(23)24-3)6-4-7(22-25-6)26-27-10(14)11(15,16)12(17,18)13(19,20)21/h4-5,8,10H,1-3H3.
What are the key properties of methyl 3-methyl-2-[3-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate?
methyl 3-methyl-2-[3-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate has a molecular weight of 431.30 g/mol, XLogP of 4.74, 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-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 167081227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).