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

C19H16ClF3O4S — CID 91091804

IUPAC1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)=C1C[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/t17-,18-/m0/s1
InChIKeyHUYBPWLCYFHNBG-ROUUACIJSA-N
MW432.85 g/mol
LogP5.68
Rot. Bonds4

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

1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl trifluoromethanesulfonate (PubChem CID 91091804) has the molecular formula C19H16ClF3O4S and a molecular weight of 432.85 g/mol. Its IUPAC name is 1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl trifluoromethanesulfonate
PubChem CID91091804
Molecular FormulaC19H16ClF3O4S
Molecular Weight432.85 g/mol
Exact Mass432.04
IUPAC Name1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)=C1C[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/t17-,18-/m0/s1
InChIKeyHUYBPWLCYFHNBG-ROUUACIJSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl trifluoromethanesulfonate?
The IUPAC name of 1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl trifluoromethanesulfonate (CID 91091804) is 1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl trifluoromethanesulfonate?
The canonical SMILES for 1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl trifluoromethanesulfonate is CC(OS(=O)(=O)C(F)(F)F)=C1C[C@@H](c2ccccc2)O[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl trifluoromethanesulfonate?
The InChIKey is HUYBPWLCYFHNBG-ROUUACIJSA-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/t17-,18-/m0/s1.
What are the key properties of 1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl trifluoromethanesulfonate?
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 1-[(2S,5S)-2-(4-chlorophenyl)-5-phenyloxolan-3-ylidene]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 91091804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).