ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate

C14H9F3N2O6S — CID 59518212

IUPACethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate
SMILES[C-]#[N+]c1cc(-c2cc(C(=O)OCC)on2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H9F3N2O6S/c1-3-23-13(20)12-7-9(19-24-12)8-4-5-11(10(6-8)18-2)25-26(21,22)14(15,16)17/h4-7H,3H2,1H3
InChIKeyHSRKLXVIFLINKK-UHFFFAOYSA-N
MW390.30 g/mol
LogP3.30
Rot. Bonds5

About ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate

ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate (PubChem CID 59518212) has the molecular formula C14H9F3N2O6S and a molecular weight of 390.30 g/mol. Its IUPAC name is ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate
PubChem CID59518212
Molecular FormulaC14H9F3N2O6S
Molecular Weight390.30 g/mol
Exact Mass390.01
IUPAC Nameethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate
SMILES[C-]#[N+]c1cc(-c2cc(C(=O)OCC)on2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H9F3N2O6S/c1-3-23-13(20)12-7-9(19-24-12)8-4-5-11(10(6-8)18-2)25-26(21,22)14(15,16)17/h4-7H,3H2,1H3
InChIKeyHSRKLXVIFLINKK-UHFFFAOYSA-N
XLogP3.30
TPSA100.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
ethyl 3-(4-amino-3-methylphenyl)-1,2-oxazole-5-carboxylate
CID 67353967
ethyl 3-(3-methoxy-4-phenylmethoxyphenyl)-1,2-oxazole-5-carboxylate
CID 1154159
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 67352122
ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 11317157
ethyl 3-(1,3-thiazol-4-yl)-1,2-oxazole-5-carboxylate
CID 24976169
ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 88573602
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
methyl 3-(4-methylphenyl)-1,2-oxazole-5-carboxylate
CID 776547
ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 154321389

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate (CID 59518212) is ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate is [C-]#[N+]c1cc(-c2cc(C(=O)OCC)on2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate?
The InChIKey is HSRKLXVIFLINKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O6S/c1-3-23-13(20)12-7-9(19-24-12)8-4-5-11(10(6-8)18-2)25-26(21,22)14(15,16)17/h4-7H,3H2,1H3.
What are the key properties of ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate?
ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate has a molecular weight of 390.30 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 59518212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).