ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate

C11H12F6O6S — CID 175537772

IUPACethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C(C)[C@](C)(C(F)(F)F)O1
InChIInChI=1S/C11H12F6O6S/c1-4-21-8(18)7-6(23-24(19,20)11(15,16)17)5(2)9(3,22-7)10(12,13)14/h5H,4H2,1-3H3/t5?,9-/m1/s1
InChIKeyBDPKIUMRBMCKGY-OLAZFDQMSA-N
MW386.27 g/mol
LogP2.61
Rot. Bonds4

About ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate

ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate (PubChem CID 175537772) has the molecular formula C11H12F6O6S and a molecular weight of 386.27 g/mol. Its IUPAC name is ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate
PubChem CID175537772
Molecular FormulaC11H12F6O6S
Molecular Weight386.27 g/mol
Exact Mass386.03
IUPAC Nameethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C(C)[C@](C)(C(F)(F)F)O1
InChIInChI=1S/C11H12F6O6S/c1-4-21-8(18)7-6(23-24(19,20)11(15,16)17)5(2)9(3,22-7)10(12,13)14/h5H,4H2,1-3H3/t5?,9-/m1/s1
InChIKeyBDPKIUMRBMCKGY-OLAZFDQMSA-N
XLogP2.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 52.61
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

ethyl (2R)-2-(methoxymethyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate
CID 175827229
ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 11317157
ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
CID 176996413
[(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid
CID 174151581
ethyl (2R,3S)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-2,3-dimethyl-2-(trifluoromethyl)-3H-furan-5-carboxylate
CID 171477397
ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 2779887
ethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate
CID 166069622
ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 86692389
diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate
CID 132516731
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 154321389
ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 88573602

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate?
The IUPAC name of ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate (CID 175537772) is ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate.
What is the SMILES notation for ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate?
The canonical SMILES for ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C(C)[C@](C)(C(F)(F)F)O1.
What is the InChIKey of ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate?
The InChIKey is BDPKIUMRBMCKGY-OLAZFDQMSA-N. The full InChI is InChI=1S/C11H12F6O6S/c1-4-21-8(18)7-6(23-24(19,20)11(15,16)17)5(2)9(3,22-7)10(12,13)14/h5H,4H2,1-3H3/t5?,9-/m1/s1.
What are the key properties of ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate?
ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate has a molecular weight of 386.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate is sourced from PubChem (CID 175537772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).