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

C14H12FNO5S — CID 22815028

IUPAC[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] fluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)N1[C@H]1C=CC[C@@H]1OS(=O)(=O)CF
InChIInChI=1S/C14H12FNO5S/c15-8-22(19,20)21-12-7-3-6-11(12)16-13(17)9-4-1-2-5-10(9)14(16)18/h1-6,11-12H,7-8H2/t11-,12-/m0/s1
InChIKeyHYJOAYPAHMZSEN-RYUDHWBXSA-N
MW325.32 g/mol
LogP1.25
Rot. Bonds4

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

[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] fluoromethanesulfonate (PubChem CID 22815028) has the molecular formula C14H12FNO5S and a molecular weight of 325.32 g/mol. Its IUPAC name is [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] fluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] fluoromethanesulfonate
PubChem CID22815028
Molecular FormulaC14H12FNO5S
Molecular Weight325.32 g/mol
Exact Mass325.04
IUPAC Name[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] fluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)N1[C@H]1C=CC[C@@H]1OS(=O)(=O)CF
InChIInChI=1S/C14H12FNO5S/c15-8-22(19,20)21-12-7-3-6-11(12)16-13(17)9-4-1-2-5-10(9)14(16)18/h1-6,11-12H,7-8H2/t11-,12-/m0/s1
InChIKeyHYJOAYPAHMZSEN-RYUDHWBXSA-N
XLogP1.25
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.25
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] fluoromethanesulfonate?
The IUPAC name of [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] fluoromethanesulfonate (CID 22815028) is [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] fluoromethanesulfonate.
What is the SMILES notation for [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] fluoromethanesulfonate?
The canonical SMILES for [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] fluoromethanesulfonate is O=C1c2ccccc2C(=O)N1[C@H]1C=CC[C@@H]1OS(=O)(=O)CF.
What is the InChIKey of [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] fluoromethanesulfonate?
The InChIKey is HYJOAYPAHMZSEN-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H12FNO5S/c15-8-22(19,20)21-12-7-3-6-11(12)16-13(17)9-4-1-2-5-10(9)14(16)18/h1-6,11-12H,7-8H2/t11-,12-/m0/s1.
What are the key properties of [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] fluoromethanesulfonate?
[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] fluoromethanesulfonate has a molecular weight of 325.32 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] fluoromethanesulfonate is sourced from PubChem (CID 22815028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).