2-(1,3-dioxoisoindol-2-yl)propyl trifluoromethanesulfonate

C12H10F3NO5S — CID 15213052

IUPAC2-(1,3-dioxoisoindol-2-yl)propyl trifluoromethanesulfonate
SMILESCC(COS(=O)(=O)C(F)(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10F3NO5S/c1-7(6-21-22(19,20)12(13,14)15)16-10(17)8-4-2-3-5-9(8)11(16)18/h2-5,7H,6H2,1H3
InChIKeyJNLNCGFLPFDIMW-UHFFFAOYSA-N
MW337.28 g/mol
LogP1.54
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)propyl trifluoromethanesulfonate

2-(1,3-dioxoisoindol-2-yl)propyl trifluoromethanesulfonate (PubChem CID 15213052) has the molecular formula C12H10F3NO5S and a molecular weight of 337.28 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)propyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)propyl trifluoromethanesulfonate
PubChem CID15213052
Molecular FormulaC12H10F3NO5S
Molecular Weight337.28 g/mol
Exact Mass337.02
IUPAC Name2-(1,3-dioxoisoindol-2-yl)propyl trifluoromethanesulfonate
SMILESCC(COS(=O)(=O)C(F)(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10F3NO5S/c1-7(6-21-22(19,20)12(13,14)15)16-10(17)8-4-2-3-5-9(8)11(16)18/h2-5,7H,6H2,1H3
InChIKeyJNLNCGFLPFDIMW-UHFFFAOYSA-N
XLogP1.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)propyl trifluoromethanesulfonate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)propyl trifluoromethanesulfonate (CID 15213052) is 2-(1,3-dioxoisoindol-2-yl)propyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)propyl trifluoromethanesulfonate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)propyl trifluoromethanesulfonate is CC(COS(=O)(=O)C(F)(F)F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)propyl trifluoromethanesulfonate?
The InChIKey is JNLNCGFLPFDIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO5S/c1-7(6-21-22(19,20)12(13,14)15)16-10(17)8-4-2-3-5-9(8)11(16)18/h2-5,7H,6H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)propyl trifluoromethanesulfonate?
2-(1,3-dioxoisoindol-2-yl)propyl trifluoromethanesulfonate has a molecular weight of 337.28 g/mol, XLogP of 1.54, 4 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)propyl trifluoromethanesulfonate is sourced from PubChem (CID 15213052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).