ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate

C10H11F3O5S — CID 86692389

IUPACethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C10H11F3O5S/c1-2-17-9(14)8-6-3-5(4-7(6)8)18-19(15,16)10(11,12)13/h3,6-8H,2,4H2,1H3/t6-,7+,8+/m1/s1
InChIKeyDNIQERSCHGVOCM-CSMHCCOUSA-N
MW300.25 g/mol
LogP1.57
Rot. Bonds4

About ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate

ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate (PubChem CID 86692389) has the molecular formula C10H11F3O5S and a molecular weight of 300.25 g/mol. Its IUPAC name is ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate
PubChem CID86692389
Molecular FormulaC10H11F3O5S
Molecular Weight300.25 g/mol
Exact Mass300.03
IUPAC Nameethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C10H11F3O5S/c1-2-17-9(14)8-6-3-5(4-7(6)8)18-19(15,16)10(11,12)13/h3,6-8H,2,4H2,1H3/t6-,7+,8+/m1/s1
InChIKeyDNIQERSCHGVOCM-CSMHCCOUSA-N
XLogP1.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 150642759
ethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 123899662
[(1R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
CID 87838764
[(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
CID 87838763
ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate
CID 86692379
ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22002835
ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 129379274
ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 85347265
ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate
CID 135040910
8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate
CID 150600515
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate
CID 134957184

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate?
The IUPAC name of ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate (CID 86692389) is ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate.
What is the SMILES notation for ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate?
The canonical SMILES for ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H]21.
What is the InChIKey of ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate?
The InChIKey is DNIQERSCHGVOCM-CSMHCCOUSA-N. The full InChI is InChI=1S/C10H11F3O5S/c1-2-17-9(14)8-6-3-5(4-7(6)8)18-19(15,16)10(11,12)13/h3,6-8H,2,4H2,1H3/t6-,7+,8+/m1/s1.
What are the key properties of ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate?
ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate has a molecular weight of 300.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate is sourced from PubChem (CID 86692389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).