[(1E)-1-[(2S,5S)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate

C19H17F3O4S — CID 24987395

IUPAC[(1E)-1-[(2S,5S)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate
SMILESC/C(OS(=O)(=O)C(F)(F)F)=C1/C[C@@H](c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C19H17F3O4S/c1-13(26-27(23,24)19(20,21)22)16-12-17(14-8-4-2-5-9-14)25-18(16)15-10-6-3-7-11-15/h2-11,17-18H,12H2,1H3/b16-13+/t17-,18-/m0/s1
InChIKeyYMXUOZDPSCRUSU-DXKZAIORSA-N
MW398.40 g/mol
LogP5.03
Rot. Bonds4

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

[(1E)-1-[(2S,5S)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate (PubChem CID 24987395) has the molecular formula C19H17F3O4S and a molecular weight of 398.40 g/mol. Its IUPAC name is [(1E)-1-[(2S,5S)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1E)-1-[(2S,5S)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate
PubChem CID24987395
Molecular FormulaC19H17F3O4S
Molecular Weight398.40 g/mol
Exact Mass398.08
IUPAC Name[(1E)-1-[(2S,5S)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate
SMILESC/C(OS(=O)(=O)C(F)(F)F)=C1/C[C@@H](c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C19H17F3O4S/c1-13(26-27(23,24)19(20,21)22)16-12-17(14-8-4-2-5-9-14)25-18(16)15-10-6-3-7-11-15/h2-11,17-18H,12H2,1H3/b16-13+/t17-,18-/m0/s1
InChIKeyYMXUOZDPSCRUSU-DXKZAIORSA-N
XLogP5.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 55.03
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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Related Compounds

CID 576417
CID 576417
CID 25257437
CID 25257437
CID 25257439
CID 25257439
CID 25257893
CID 25257893
CID 25258113
CID 25258113
CID 25256975
CID 25256975
CID 25258114
CID 25258114
CID 69960652
CID 69960652
CID 12139281
CID 12139281
CID 13718105
CID 13718105
CID 15274723
CID 15274723
CID 15402482
CID 15402482

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-[(2S,5S)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
The IUPAC name of [(1E)-1-[(2S,5S)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate (CID 24987395) is [(1E)-1-[(2S,5S)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1E)-1-[(2S,5S)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1E)-1-[(2S,5S)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate is C/C(OS(=O)(=O)C(F)(F)F)=C1/C[C@@H](c2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of [(1E)-1-[(2S,5S)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
The InChIKey is YMXUOZDPSCRUSU-DXKZAIORSA-N. The full InChI is InChI=1S/C19H17F3O4S/c1-13(26-27(23,24)19(20,21)22)16-12-17(14-8-4-2-5-9-14)25-18(16)15-10-6-3-7-11-15/h2-11,17-18H,12H2,1H3/b16-13+/t17-,18-/m0/s1.
What are the key properties of [(1E)-1-[(2S,5S)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
[(1E)-1-[(2S,5S)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate has a molecular weight of 398.40 g/mol, XLogP of 5.03, 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)-2,5-diphenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 24987395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).