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

C17H17F3O4S — CID 10809395

IUPACethyl (1R,2R,3S,4S)-3-phenyl-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@]1(S(=O)(=O)C(F)(F)F)[C@H](c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C17H17F3O4S/c1-2-24-15(21)16(25(22,23)17(18,19)20)13-9-8-12(10-13)14(16)11-6-4-3-5-7-11/h3-9,12-14H,2,10H2,1H3/t12-,13+,14-,16-/m1/s1
InChIKeyXICFYPIAKDFAFO-HLPPOEQASA-N
MW374.38 g/mol
LogP3.21
Rot. Bonds4

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

ethyl (1R,2R,3S,4S)-3-phenyl-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 10809395) has the molecular formula C17H17F3O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is ethyl (1R,2R,3S,4S)-3-phenyl-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S,4S)-3-phenyl-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID10809395
Molecular FormulaC17H17F3O4S
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC Nameethyl (1R,2R,3S,4S)-3-phenyl-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@]1(S(=O)(=O)C(F)(F)F)[C@H](c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C17H17F3O4S/c1-2-24-15(21)16(25(22,23)17(18,19)20)13-9-8-12(10-13)14(16)11-6-4-3-5-7-11/h3-9,12-14H,2,10H2,1H3/t12-,13+,14-,16-/m1/s1
InChIKeyXICFYPIAKDFAFO-HLPPOEQASA-N
XLogP3.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.21
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
Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
5,5-difluoro-5-(phenylsulfonyl)pentyl (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 163297795
Ethyl 2-(2-fluoro-9-sulfamoylfluoren-9-yl)acetate
CID 14856499
9-(Aminosulfonyl)-2.7-difluorofluorene-9-acetic acid ethyl ester
CID 14856507
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-difluoropropane-1-sulfonate
CID 58372231
2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58372232
2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate
CID 58372259
2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid
CID 58372260

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S,4S)-3-phenyl-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2R,3S,4S)-3-phenyl-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 10809395) is ethyl (1R,2R,3S,4S)-3-phenyl-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S,4S)-3-phenyl-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S,4S)-3-phenyl-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](c2ccccc2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of ethyl (1R,2R,3S,4S)-3-phenyl-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XICFYPIAKDFAFO-HLPPOEQASA-N. The full InChI is InChI=1S/C17H17F3O4S/c1-2-24-15(21)16(25(22,23)17(18,19)20)13-9-8-12(10-13)14(16)11-6-4-3-5-7-11/h3-9,12-14H,2,10H2,1H3/t12-,13+,14-,16-/m1/s1.
What are the key properties of ethyl (1R,2R,3S,4S)-3-phenyl-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2R,3S,4S)-3-phenyl-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 374.38 g/mol, XLogP of 3.21, 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-phenyl-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 10809395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).