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

C20H17F9O4S — CID 23236902

IUPACethyl (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
SMILESCCOC(=O)[C@]1(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C20H17F9O4S/c1-2-33-15(30)16(13-9-8-12(10-13)14(16)11-6-4-3-5-7-11)34(31,32)20(28,29)18(23,24)17(21,22)19(25,26)27/h3-9,12-14H,2,10H2,1H3/t12-,13+,14-,16-/m1/s1
InChIKeyRZHGQMRKSTXLGJ-HLPPOEQASA-N
MW524.40 g/mol
LogP5.12
Rot. Bonds7

About 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

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 (PubChem CID 23236902) has the molecular formula C20H17F9O4S and a molecular weight of 524.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID23236902
Molecular FormulaC20H17F9O4S
Molecular Weight524.40 g/mol
Exact Mass524.07
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]1(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C20H17F9O4S/c1-2-33-15(30)16(13-9-8-12(10-13)14(16)11-6-4-3-5-7-11)34(31,32)20(28,29)18(23,24)17(21,22)19(25,26)27/h3-9,12-14H,2,10H2,1H3/t12-,13+,14-,16-/m1/s1
InChIKeyRZHGQMRKSTXLGJ-HLPPOEQASA-N
XLogP5.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.40
LogP ≤ 55.12
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)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

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CID 11325558
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CID 163297761
5,5-difluoro-5-(phenylsulfonyl)pentyl (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 163297795
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
2-(Cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one
CID 87124026
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
Methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-5-phenylpentanoate
CID 140055081
Ethyl 2-(1,1,2,2,2-pentafluoroethylsulfonyl)-5-phenylpentanoate
CID 140055094
Ethyl 5-phenyl-2-(trifluoromethylsulfonyl)pentanoate
CID 140055106
[1,1,1,3,3-Pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate
CID 140521123

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]1(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](c2ccccc2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is RZHGQMRKSTXLGJ-HLPPOEQASA-N. The full InChI is InChI=1S/C20H17F9O4S/c1-2-33-15(30)16(13-9-8-12(10-13)14(16)11-6-4-3-5-7-11)34(31,32)20(28,29)18(23,24)17(21,22)19(25,26)27/h3-9,12-14H,2,10H2,1H3/t12-,13+,14-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 524.40 g/mol, XLogP of 5.12, 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)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 23236902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).