dimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C15H12F5NO8S — CID 168635769

IUPACdimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OS(=O)(=O)C(F)(F)F)c(F)cc2F)COC1
InChIInChI=1S/C15H12F5NO8S/c1-26-13(22)7-5-28-6-21(12(7)14(23)27-2)10-4-11(9(17)3-8(10)16)29-30(24,25)15(18,19)20/h3-4H,5-6H2,1-2H3
InChIKeyMMUFLIOMNVSPPD-UHFFFAOYSA-N
MW461.32 g/mol
LogP1.59
Rot. Bonds5

About dimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635769) has the molecular formula C15H12F5NO8S and a molecular weight of 461.32 g/mol. Its IUPAC name is dimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635769
Molecular FormulaC15H12F5NO8S
Molecular Weight461.32 g/mol
Exact Mass461.02
IUPAC Namedimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OS(=O)(=O)C(F)(F)F)c(F)cc2F)COC1
InChIInChI=1S/C15H12F5NO8S/c1-26-13(22)7-5-28-6-21(12(7)14(23)27-2)10-4-11(9(17)3-8(10)16)29-30(24,25)15(18,19)20/h3-4H,5-6H2,1-2H3
InChIKeyMMUFLIOMNVSPPD-UHFFFAOYSA-N
XLogP1.59
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid
CID 168635588
dimethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631972
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2,5,6-trifluorobenzoic acid
CID 168631903
dimethyl 3-(5-fluoro-2-methoxy-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635186
dimethyl 3-(2-chloro-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631847
dimethyl 3-(5-chloro-2,3-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636011
dimethyl 3-(2-bromo-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631811
dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632177
dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632534
dimethyl 3-[2-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636240
dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635000
dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634660

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635769) is dimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(OS(=O)(=O)C(F)(F)F)c(F)cc2F)COC1.
What is the InChIKey of dimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is MMUFLIOMNVSPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5NO8S/c1-26-13(22)7-5-28-6-21(12(7)14(23)27-2)10-4-11(9(17)3-8(10)16)29-30(24,25)15(18,19)20/h3-4H,5-6H2,1-2H3.
What are the key properties of dimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 461.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).