ethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

C16H18F6N2O6S — CID 156693324

IUPACethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(OS(=O)(=O)C(F)(F)F)=C(COc2cc(C(F)(F)F)n(C)n2)C1
InChIInChI=1S/C16H18F6N2O6S/c1-3-28-14(25)9-4-5-11(30-31(26,27)16(20,21)22)10(6-9)8-29-13-7-12(15(17,18)19)24(2)23-13/h7,9H,3-6,8H2,1-2H3
InChIKeyNEQUOVIKPNSAEL-UHFFFAOYSA-N
MW480.38 g/mol
LogP3.30
Rot. Bonds7

About ethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

ethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (PubChem CID 156693324) has the molecular formula C16H18F6N2O6S and a molecular weight of 480.38 g/mol. Its IUPAC name is ethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
PubChem CID156693324
Molecular FormulaC16H18F6N2O6S
Molecular Weight480.38 g/mol
Exact Mass480.08
IUPAC Nameethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(OS(=O)(=O)C(F)(F)F)=C(COc2cc(C(F)(F)F)n(C)n2)C1
InChIInChI=1S/C16H18F6N2O6S/c1-3-28-14(25)9-4-5-11(30-31(26,27)16(20,21)22)10(6-9)8-29-13-7-12(15(17,18)19)24(2)23-13/h7,9H,3-6,8H2,1-2H3
InChIKeyNEQUOVIKPNSAEL-UHFFFAOYSA-N
XLogP3.30
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22002835
2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetic acid
CID 2801295
ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate
CID 134957184
ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid
CID 159146033
ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 86692389
(2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
CID 68985408
3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 10319423
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 143066101
ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 2779887
ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate
CID 91811780

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (CID 156693324) is ethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CCC(OS(=O)(=O)C(F)(F)F)=C(COc2cc(C(F)(F)F)n(C)n2)C1.
What is the InChIKey of ethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The InChIKey is NEQUOVIKPNSAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N2O6S/c1-3-28-14(25)9-4-5-11(30-31(26,27)16(20,21)22)10(6-9)8-29-13-7-12(15(17,18)19)24(2)23-13/h7,9H,3-6,8H2,1-2H3.
What are the key properties of ethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
ethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate has a molecular weight of 480.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 156693324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).