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

C14H15F3O4S — CID 24987398

IUPAC[(1E)-1-[(2S,5S)-2-methyl-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate
SMILESC/C(OS(=O)(=O)C(F)(F)F)=C1/C[C@@H](c2ccccc2)O[C@H]1C
InChIInChI=1S/C14H15F3O4S/c1-9-12(10(2)21-22(18,19)14(15,16)17)8-13(20-9)11-6-4-3-5-7-11/h3-7,9,13H,8H2,1-2H3/b12-10+/t9-,13-/m0/s1
InChIKeyQYXVYMBJNKUXQA-SIMMAYNYSA-N
MW336.33 g/mol
LogP3.68
Rot. Bonds3

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

[(1E)-1-[(2S,5S)-2-methyl-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate (PubChem CID 24987398) has the molecular formula C14H15F3O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is [(1E)-1-[(2S,5S)-2-methyl-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1E)-1-[(2S,5S)-2-methyl-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate
PubChem CID24987398
Molecular FormulaC14H15F3O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Name[(1E)-1-[(2S,5S)-2-methyl-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate
SMILESC/C(OS(=O)(=O)C(F)(F)F)=C1/C[C@@H](c2ccccc2)O[C@H]1C
InChIInChI=1S/C14H15F3O4S/c1-9-12(10(2)21-22(18,19)14(15,16)17)8-13(20-9)11-6-4-3-5-7-11/h3-7,9,13H,8H2,1-2H3/b12-10+/t9-,13-/m0/s1
InChIKeyQYXVYMBJNKUXQA-SIMMAYNYSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.68
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-methyl-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

(2R,5R)-2-(4-fluorophenyl)-5-methyloxolane
CID 102340219
4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran
CID 102347264
2,2,2-Trifluoro-1-phenylethyl trifluoromethanesulfonate
CID 11666699
(1-Ethoxy-2,2,2-trifluoroethyl)benzene
CID 13642380
2-(4-Fluorophenyl)oxolane
CID 14653184
(2S)-2-(4-fluorophenyl)oxolane
CID 14653185
(2R)-2-(4-fluorophenyl)oxolane
CID 14653186
[(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate
CID 21051382
2-(4-fluorophenyl)-5-[(E)-prop-1-enyl]oxolane
CID 58555649
2-[4-(Trifluoromethyl)phenyl]tetrahydrofuran
CID 72665644
benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 135074373
1-Methyl-4-(3,3,3-trifluoro-1-methoxypropyl)benzene
CID 153251722

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-[(2S,5S)-2-methyl-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
The IUPAC name of [(1E)-1-[(2S,5S)-2-methyl-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate (CID 24987398) is [(1E)-1-[(2S,5S)-2-methyl-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1E)-1-[(2S,5S)-2-methyl-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1E)-1-[(2S,5S)-2-methyl-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate is C/C(OS(=O)(=O)C(F)(F)F)=C1/C[C@@H](c2ccccc2)O[C@H]1C.
What is the InChIKey of [(1E)-1-[(2S,5S)-2-methyl-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
The InChIKey is QYXVYMBJNKUXQA-SIMMAYNYSA-N. The full InChI is InChI=1S/C14H15F3O4S/c1-9-12(10(2)21-22(18,19)14(15,16)17)8-13(20-9)11-6-4-3-5-7-11/h3-7,9,13H,8H2,1-2H3/b12-10+/t9-,13-/m0/s1.
What are the key properties of [(1E)-1-[(2S,5S)-2-methyl-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
[(1E)-1-[(2S,5S)-2-methyl-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate has a molecular weight of 336.33 g/mol, XLogP of 3.68, 3 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-methyl-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 24987398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).