[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate

C14H10F3NO5S — CID 13319660

IUPAC[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)N1C1C=CCC1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H10F3NO5S/c15-14(16,17)24(21,22)23-11-7-3-6-10(11)18-12(19)8-4-1-2-5-9(8)13(18)20/h1-6,10-11H,7H2
InChIKeyWWJKFUIDKPJUID-UHFFFAOYSA-N
MW361.30 g/mol
LogP1.85
Rot. Bonds3

About [2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate

[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate (PubChem CID 13319660) has the molecular formula C14H10F3NO5S and a molecular weight of 361.30 g/mol. Its IUPAC name is [2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate
PubChem CID13319660
Molecular FormulaC14H10F3NO5S
Molecular Weight361.30 g/mol
Exact Mass361.02
IUPAC Name[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)N1C1C=CCC1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H10F3NO5S/c15-14(16,17)24(21,22)23-11-7-3-6-10(11)18-12(19)8-4-1-2-5-9(8)13(18)20/h1-6,10-11H,7H2
InChIKeyWWJKFUIDKPJUID-UHFFFAOYSA-N
XLogP1.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 [2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate (CID 13319660) is [2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate is O=C1c2ccccc2C(=O)N1C1C=CCC1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate?
The InChIKey is WWJKFUIDKPJUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO5S/c15-14(16,17)24(21,22)23-11-7-3-6-10(11)18-12(19)8-4-1-2-5-9(8)13(18)20/h1-6,10-11H,7H2.
What are the key properties of [2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate?
[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate has a molecular weight of 361.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 13319660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).