[(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate

C12H11F3O3S2 — CID 177482751

IUPAC[(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C(=C1\CCCS1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O3S2/c13-12(14,15)20(16,17)18-11(10-7-4-8-19-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2/b11-10+
InChIKeyYLKVPVCMQTVUCC-ZHACJKMWSA-N
MW324.34 g/mol
LogP3.75
Rot. Bonds3

About [(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate

[(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate (PubChem CID 177482751) has the molecular formula C12H11F3O3S2 and a molecular weight of 324.34 g/mol. Its IUPAC name is [(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate
PubChem CID177482751
Molecular FormulaC12H11F3O3S2
Molecular Weight324.34 g/mol
Exact Mass324.01
IUPAC Name[(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C(=C1\CCCS1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O3S2/c13-12(14,15)20(16,17)18-11(10-7-4-8-19-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2/b11-10+
InChIKeyYLKVPVCMQTVUCC-ZHACJKMWSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.75
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

trifluoromethylsulfonyl benzoate
CID 11064956
[(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate
CID 102581847
[(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate
CID 10907195
[methyl(diphenyl)silyl] trifluoromethanesulfonate
CID 15734356
[dimethyl(phenyl)silyl] trifluoromethanesulfonate
CID 13495210
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate
CID 102505505
benzoic acid;sulfuryl difluoride
CID 22153377
[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate
CID 6375317
[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate
CID 10517666
[(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate
CID 10907954
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015

Frequently Asked Questions

What is the IUPAC name of [(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate (CID 177482751) is [(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate is O=S(=O)(O/C(=C1\CCCS1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate?
The InChIKey is YLKVPVCMQTVUCC-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H11F3O3S2/c13-12(14,15)20(16,17)18-11(10-7-4-8-19-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2/b11-10+.
What are the key properties of [(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate?
[(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate has a molecular weight of 324.34 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate is sourced from PubChem (CID 177482751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).