methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate

C7H5F3O5S2 — CID 11737832

IUPACmethyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H5F3O5S2/c1-14-6(11)5-4(2-3-16-5)15-17(12,13)7(8,9)10/h2-3H,1H3
InChIKeyFSQQFFCWBHNXGW-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.76
Rot. Bonds3

About methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate

methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate (PubChem CID 11737832) has the molecular formula C7H5F3O5S2 and a molecular weight of 290.24 g/mol. Its IUPAC name is methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate
PubChem CID11737832
Molecular FormulaC7H5F3O5S2
Molecular Weight290.24 g/mol
Exact Mass289.95
IUPAC Namemethyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H5F3O5S2/c1-14-6(11)5-4(2-3-16-5)15-17(12,13)7(8,9)10/h2-3H,1H3
InChIKeyFSQQFFCWBHNXGW-UHFFFAOYSA-N
XLogP1.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 3-[tert-butyl(dimethyl)silyl]oxythiophene-2-carboxylate
CID 19432955
methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate
CID 11015443
methyl 3-carbonochloridothioyloxythiophene-2-carboxylate
CID 21291808
methyl 3-(dimethylcarbamothioyloxy)thiophene-2-carboxylate
CID 54043657
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316
methyl 3-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
CID 69175818
methyl 3-(trideuteriomethyl)thiophene-2-carboxylate
CID 155662295
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-[2-(benzenesulfonyl)hydrazinyl]thiophene-2-carboxylate
CID 2808375
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867

Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate (CID 11737832) is methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate is COC(=O)c1sccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate?
The InChIKey is FSQQFFCWBHNXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O5S2/c1-14-6(11)5-4(2-3-16-5)15-17(12,13)7(8,9)10/h2-3H,1H3.
What are the key properties of methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate?
methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate has a molecular weight of 290.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate is sourced from PubChem (CID 11737832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).