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

C20H16F10O4S — CID 10674045

IUPACethyl (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
SMILESCCOC(=O)[C@]1(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](c2ccc(F)cc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C20H16F10O4S/c1-2-34-15(31)16(12-6-3-11(9-12)14(16)10-4-7-13(21)8-5-10)35(32,33)20(29,30)18(24,25)17(22,23)19(26,27)28/h3-8,11-12,14H,2,9H2,1H3/t11-,12+,14-,16-/m1/s1
InChIKeyBTWVUDUBRFPGSD-FAXLKDOZSA-N
MW542.39 g/mol
LogP5.26
Rot. Bonds7

About 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

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 (PubChem CID 10674045) has the molecular formula C20H16F10O4S and a molecular weight of 542.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID10674045
Molecular FormulaC20H16F10O4S
Molecular Weight542.39 g/mol
Exact Mass542.06
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]1(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](c2ccc(F)cc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C20H16F10O4S/c1-2-34-15(31)16(12-6-3-11(9-12)14(16)10-4-7-13(21)8-5-10)35(32,33)20(29,30)18(24,25)17(22,23)19(26,27)28/h3-8,11-12,14H,2,9H2,1H3/t11-,12+,14-,16-/m1/s1
InChIKeyBTWVUDUBRFPGSD-FAXLKDOZSA-N
XLogP5.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.39
LogP ≤ 55.26
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,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 with MolForge

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Related Compounds

Ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate
CID 58344194
trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344248
ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate
CID 134510791
ethyl (1S,2R,3R)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate
CID 134510792
Ethyl 2-(1,1,2,2,2-pentafluoroethylsulfonyl)-5-phenylpentanoate
CID 140055094
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,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
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
ethyl (1R,2S,3R,4S)-3-(4-chlorophenyl)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101675945

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]1(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](c2ccc(F)cc2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is BTWVUDUBRFPGSD-FAXLKDOZSA-N. The full InChI is InChI=1S/C20H16F10O4S/c1-2-34-15(31)16(12-6-3-11(9-12)14(16)10-4-7-13(21)8-5-10)35(32,33)20(29,30)18(24,25)17(22,23)19(26,27)28/h3-8,11-12,14H,2,9H2,1H3/t11-,12+,14-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 542.39 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10674045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).