6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate

C15H16F3NO5S — CID 15386119

IUPAC6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)N1CCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H16F3NO5S/c16-15(17,18)25(22,23)24-10-6-2-1-5-9-19-13(20)11-7-3-4-8-12(11)14(19)21/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyXEJDEPYMWJZDEO-UHFFFAOYSA-N
MW379.36 g/mol
LogP2.71
Rot. Bonds8

About 6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate

6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate (PubChem CID 15386119) has the molecular formula C15H16F3NO5S and a molecular weight of 379.36 g/mol. Its IUPAC name is 6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate.

Molecular Properties

Compound Name6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate
PubChem CID15386119
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Name6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)N1CCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H16F3NO5S/c16-15(17,18)25(22,23)24-10-6-2-1-5-9-19-13(20)11-7-3-4-8-12(11)14(19)21/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyXEJDEPYMWJZDEO-UHFFFAOYSA-N
XLogP2.71
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate?
The IUPAC name of 6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate (CID 15386119) is 6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate.
What is the SMILES notation for 6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate?
The canonical SMILES for 6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate is O=C1c2ccccc2C(=O)N1CCCCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate?
The InChIKey is XEJDEPYMWJZDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO5S/c16-15(17,18)25(22,23)24-10-6-2-1-5-9-19-13(20)11-7-3-4-8-12(11)14(19)21/h3-4,7-8H,1-2,5-6,9-10H2.
What are the key properties of 6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate?
6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate has a molecular weight of 379.36 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxoisoindol-2-yl)hexyl trifluoromethanesulfonate is sourced from PubChem (CID 15386119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).