[2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate

C13H13F3O4S — CID 134160027

IUPAC[2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C2=C(OS(=O)(=O)C(F)(F)F)CCC2)cc1
InChIInChI=1S/C13H13F3O4S/c1-19-10-7-5-9(6-8-10)11-3-2-4-12(11)20-21(17,18)13(14,15)16/h5-8H,2-4H2,1H3
InChIKeyPLPVPUFVVJWJKO-UHFFFAOYSA-N
MW322.30 g/mol
LogP3.46
Rot. Bonds4

About [2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate

[2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate (PubChem CID 134160027) has the molecular formula C13H13F3O4S and a molecular weight of 322.30 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate
PubChem CID134160027
Molecular FormulaC13H13F3O4S
Molecular Weight322.30 g/mol
Exact Mass322.05
IUPAC Name[2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C2=C(OS(=O)(=O)C(F)(F)F)CCC2)cc1
InChIInChI=1S/C13H13F3O4S/c1-19-10-7-5-9(6-8-10)11-3-2-4-12(11)20-21(17,18)13(14,15)16/h5-8H,2-4H2,1H3
InChIKeyPLPVPUFVVJWJKO-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate (CID 134160027) is [2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate is COc1ccc(C2=C(OS(=O)(=O)C(F)(F)F)CCC2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate?
The InChIKey is PLPVPUFVVJWJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4S/c1-19-10-7-5-9(6-8-10)11-3-2-4-12(11)20-21(17,18)13(14,15)16/h5-8H,2-4H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate?
[2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate has a molecular weight of 322.30 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134160027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).