[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate

C12H10F3NO5S — CID 10382423

IUPAC[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate
SMILESC[C@@H](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/t7-/m0/s1
InChIKeyJNLNCGFLPFDIMW-ZETCQYMHSA-N
MW337.28 g/mol
LogP1.54
Rot. Bonds4

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

[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate (PubChem CID 10382423) has the molecular formula C12H10F3NO5S and a molecular weight of 337.28 g/mol. Its IUPAC name is [(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate
PubChem CID10382423
Molecular FormulaC12H10F3NO5S
Molecular Weight337.28 g/mol
Exact Mass337.02
IUPAC Name[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate
SMILESC[C@@H](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/t7-/m0/s1
InChIKeyJNLNCGFLPFDIMW-ZETCQYMHSA-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'}

Analyze [(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate?
The IUPAC name of [(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate (CID 10382423) is [(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate?
The canonical SMILES for [(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate is C[C@@H](COS(=O)(=O)C(F)(F)F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate?
The InChIKey is JNLNCGFLPFDIMW-ZETCQYMHSA-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/t7-/m0/s1.
What are the key properties of [(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate?
[(2S)-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 [(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 10382423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).