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

C22H19F9O4S — CID 10697904

IUPACethyl (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
SMILESCCOC(=O)[C@]1(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](/C=C/c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C22H19F9O4S/c1-2-35-17(32)18(36(33,34)22(30,31)20(25,26)19(23,24)21(27,28)29)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
InChIKeySTLOTWDKUJZGCZ-LJZWYQAJSA-N
MW550.44 g/mol
LogP5.66
Rot. Bonds8

About 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

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 (PubChem CID 10697904) has the molecular formula C22H19F9O4S and a molecular weight of 550.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID10697904
Molecular FormulaC22H19F9O4S
Molecular Weight550.44 g/mol
Exact Mass550.09
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]1(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](/C=C/c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C22H19F9O4S/c1-2-35-17(32)18(36(33,34)22(30,31)20(25,26)19(23,24)21(27,28)29)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
InChIKeySTLOTWDKUJZGCZ-LJZWYQAJSA-N
XLogP5.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.44
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(Cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one
CID 87124026
Ethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 123881616
Ethyl 2-(1,1,2,2,2-pentafluoroethylsulfonyl)-5-phenylpentanoate
CID 140055094
[1,1,1,3,3-Pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate
CID 140521123
Ethyl 2-methyl-5-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 12170525
ethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10620516
ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10668678
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,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
ethyl (1R,2S,3R,4S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101675943

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]1(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)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)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-[(E)-2-phenylethenyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is STLOTWDKUJZGCZ-LJZWYQAJSA-N. The full InChI is InChI=1S/C22H19F9O4S/c1-2-35-17(32)18(36(33,34)22(30,31)20(25,26)19(23,24)21(27,28)29)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)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-[(E)-2-phenylethenyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
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 has a molecular weight of 550.44 g/mol, XLogP of 5.66, 8 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)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-[(E)-2-phenylethenyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 10697904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).