ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H19F3O4S — CID 10668678

IUPACethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@]1(S(=O)(=O)C(F)(F)F)[C@H](/C=C/c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C19H19F3O4S/c1-2-26-17(23)18(27(24,25)19(20,21)22)15-10-9-14(12-15)16(18)11-8-13-6-4-3-5-7-13/h3-11,14-16H,2,12H2,1H3/b11-8+/t14-,15+,16-,18-/m1/s1
InChIKeyJAFLRTWJPDXQOV-LJZWYQAJSA-N
MW400.42 g/mol
LogP3.76
Rot. Bonds5

About ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 10668678) has the molecular formula C19H19F3O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID10668678
Molecular FormulaC19H19F3O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Nameethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@]1(S(=O)(=O)C(F)(F)F)[C@H](/C=C/c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C19H19F3O4S/c1-2-26-17(23)18(27(24,25)19(20,21)22)15-10-9-14(12-15)16(18)11-8-13-6-4-3-5-7-13/h3-11,14-16H,2,12H2,1H3/b11-8+/t14-,15+,16-,18-/m1/s1
InChIKeyJAFLRTWJPDXQOV-LJZWYQAJSA-N
XLogP3.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate
CID 11325558
ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate
CID 15237401
Ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
CID 23504088
Ethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate
CID 57294427
2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate
CID 58372259
Ethyl 5-phenyl-2-(trifluoromethylsulfonyl)pentanoate
CID 140055106
ethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10620516
ethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10674045
ethyl (1R,2R,3R,4S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-[(E)-2-phenylethenyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10697904
ethyl (1R,2R,3S,4S)-3-phenyl-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10809395
2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12036234
ethyl (1R,2R,3S,4S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23236902

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 10668678) is ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@]1(S(=O)(=O)C(F)(F)F)[C@H](/C=C/c2ccccc2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JAFLRTWJPDXQOV-LJZWYQAJSA-N. The full InChI is InChI=1S/C19H19F3O4S/c1-2-26-17(23)18(27(24,25)19(20,21)22)15-10-9-14(12-15)16(18)11-8-13-6-4-3-5-7-13/h3-11,14-16H,2,12H2,1H3/b11-8+/t14-,15+,16-,18-/m1/s1.
What are the key properties of ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 400.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 10668678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).