7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate

C16H18F3NO5S — CID 18970812

IUPAC7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H18F3NO5S/c17-16(18,19)26(23,24)25-11-7-3-1-2-6-10-20-14(21)12-8-4-5-9-13(12)15(20)22/h4-5,8-9H,1-3,6-7,10-11H2
InChIKeyIHEGVUICSAVITD-UHFFFAOYSA-N
MW393.38 g/mol
LogP3.10
Rot. Bonds9

About 7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate

7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate (PubChem CID 18970812) has the molecular formula C16H18F3NO5S and a molecular weight of 393.38 g/mol. Its IUPAC name is 7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate.

Molecular Properties

Compound Name7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate
PubChem CID18970812
Molecular FormulaC16H18F3NO5S
Molecular Weight393.38 g/mol
Exact Mass393.09
IUPAC Name7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H18F3NO5S/c17-16(18,19)26(23,24)25-11-7-3-1-2-6-10-20-14(21)12-8-4-5-9-13(12)15(20)22/h4-5,8-9H,1-3,6-7,10-11H2
InChIKeyIHEGVUICSAVITD-UHFFFAOYSA-N
XLogP3.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.10
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 7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate?
The IUPAC name of 7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate (CID 18970812) is 7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate.
What is the SMILES notation for 7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate?
The canonical SMILES for 7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate is O=C1c2ccccc2C(=O)N1CCCCCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate?
The InChIKey is IHEGVUICSAVITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO5S/c17-16(18,19)26(23,24)25-11-7-3-1-2-6-10-20-14(21)12-8-4-5-9-13(12)15(20)22/h4-5,8-9H,1-3,6-7,10-11H2.
What are the key properties of 7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate?
7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate has a molecular weight of 393.38 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dioxoisoindol-2-yl)heptyl trifluoromethanesulfonate is sourced from PubChem (CID 18970812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).