[(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate

C19H16ClF3O4S — CID 11858517

IUPAC[(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate
SMILESC/C(OS(=O)(=O)C(F)(F)F)=C1/C[C@@H](c2ccccc2)O[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClF3O4S/c1-12(27-28(24,25)19(21,22)23)16-11-17(13-5-3-2-4-6-13)26-18(16)14-7-9-15(20)10-8-14/h2-10,17-18H,11H2,1H3/b16-12+/t17-,18-/m0/s1
InChIKeyHUYBPWLCYFHNBG-VMPFUQBJSA-N
MW432.85 g/mol
LogP5.68
Rot. Bonds4

About [(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate

[(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate (PubChem CID 11858517) has the molecular formula C19H16ClF3O4S and a molecular weight of 432.85 g/mol. Its IUPAC name is [(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate
PubChem CID11858517
Molecular FormulaC19H16ClF3O4S
Molecular Weight432.85 g/mol
Exact Mass432.04
IUPAC Name[(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate
SMILESC/C(OS(=O)(=O)C(F)(F)F)=C1/C[C@@H](c2ccccc2)O[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClF3O4S/c1-12(27-28(24,25)19(21,22)23)16-11-17(13-5-3-2-4-6-13)26-18(16)14-7-9-15(20)10-8-14/h2-10,17-18H,11H2,1H3/b16-12+/t17-,18-/m0/s1
InChIKeyHUYBPWLCYFHNBG-VMPFUQBJSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.85
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Benzyl-4-[(4-chlorophenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257894
[[2-(4-Chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate
CID 134888052
[6-(2-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 154711873
[6-(3-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 154711874
[6-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 154711875
[6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 154711876
[1,4-Bis(4-chlorophenyl)-3,3-difluorobutyl] acetate
CID 177850141
(2R,3S)-2-(4-chlorophenyl)-3,5-diphenyl-4-(trifluoromethylsulfonyl)-2,3-dihydrofuran
CID 46910333
1-Chloro-4-[phenyl(1,1,2,2-tetrafluoropropoxy)methyl]benzene
CID 21553534
[2-(2,4-Dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate
CID 23039685
(2S)-2beta-Phenyl-3-[1-(trifluoromethylsulfonyloxy)ethylidene]-5beta-phenyltetrahydrofuran
CID 24987395
(2S)-2beta-Methyl-3-[1-(trifluoromethylsulfonyloxy)ethylidene]-5beta-phenyltetrahydrofuran
CID 24987398

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
The IUPAC name of [(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate (CID 11858517) is [(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate is C/C(OS(=O)(=O)C(F)(F)F)=C1/C[C@@H](c2ccccc2)O[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
The InChIKey is HUYBPWLCYFHNBG-VMPFUQBJSA-N. The full InChI is InChI=1S/C19H16ClF3O4S/c1-12(27-28(24,25)19(21,22)23)16-11-17(13-5-3-2-4-6-13)26-18(16)14-7-9-15(20)10-8-14/h2-10,17-18H,11H2,1H3/b16-12+/t17-,18-/m0/s1.
What are the key properties of [(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
[(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate has a molecular weight of 432.85 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 11858517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).