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

C17H16F4O4S — CID 10620516

IUPACethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@]1(S(=O)(=O)C(F)(F)F)[C@H](c2ccc(F)cc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C17H16F4O4S/c1-2-25-15(22)16(26(23,24)17(19,20)21)12-6-3-11(9-12)14(16)10-4-7-13(18)8-5-10/h3-8,11-12,14H,2,9H2,1H3/t11-,12+,14-,16-/m1/s1
InChIKeyMRUCOUKMDDSIJH-FAXLKDOZSA-N
MW392.37 g/mol
LogP3.35
Rot. Bonds4

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

ethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 10620516) has the molecular formula C17H16F4O4S and a molecular weight of 392.37 g/mol. Its IUPAC name is ethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID10620516
Molecular FormulaC17H16F4O4S
Molecular Weight392.37 g/mol
Exact Mass392.07
IUPAC Nameethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@]1(S(=O)(=O)C(F)(F)F)[C@H](c2ccc(F)cc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C17H16F4O4S/c1-2-25-15(22)16(26(23,24)17(19,20)21)12-6-3-11(9-12)14(16)10-4-7-13(18)8-5-10/h3-8,11-12,14H,2,9H2,1H3/t11-,12+,14-,16-/m1/s1
InChIKeyMRUCOUKMDDSIJH-FAXLKDOZSA-N
XLogP3.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.35
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 2-(2-fluoro-9-sulfamoylfluoren-9-yl)acetate
CID 14856499
9-(Aminosulfonyl)-2.7-difluorofluorene-9-acetic acid ethyl ester
CID 14856507
2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate
CID 58372231
2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate
CID 58372259
Ethyl 4-(4'-fluorobiphenyl-4-yl)-2-(methylsulfonyl)butanoate
CID 66577988
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 5-phenyl-2-(trifluoromethylsulfonyl)pentanoate
CID 140055106
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 10620516) is ethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-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](c2ccc(F)cc2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of ethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MRUCOUKMDDSIJH-FAXLKDOZSA-N. The full InChI is InChI=1S/C17H16F4O4S/c1-2-25-15(22)16(26(23,24)17(19,20)21)12-6-3-11(9-12)14(16)10-4-7-13(18)8-5-10/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-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2R,3S,4S)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 392.37 g/mol, XLogP of 3.35, 4 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-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 10620516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).