(2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate

C11H11NO5S — CID 172689647

IUPAC(2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate
SMILESO=C1CC(OS(=O)(=O)Cc2ccccc2)C(=O)N1
InChIInChI=1S/C11H11NO5S/c13-10-6-9(11(14)12-10)17-18(15,16)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13,14)
InChIKeyBMTKKJVHPGKUPT-UHFFFAOYSA-N
MW269.28 g/mol
LogP-0.05
Rot. Bonds4

About (2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate

(2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate (PubChem CID 172689647) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate
PubChem CID172689647
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name(2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate
SMILESO=C1CC(OS(=O)(=O)Cc2ccccc2)C(=O)N1
InChIInChI=1S/C11H11NO5S/c13-10-6-9(11(14)12-10)17-18(15,16)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13,14)
InChIKeyBMTKKJVHPGKUPT-UHFFFAOYSA-N
XLogP-0.05
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate (CID 172689647) is (2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate is O=C1CC(OS(=O)(=O)Cc2ccccc2)C(=O)N1.
What is the InChIKey of (2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate?
The InChIKey is BMTKKJVHPGKUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c13-10-6-9(11(14)12-10)17-18(15,16)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13,14).
What are the key properties of (2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate?
(2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate has a molecular weight of 269.28 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate is sourced from PubChem (CID 172689647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).