(3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate

C6H9NO5S — CID 21336727

IUPAC(3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate
SMILESCC1CC(=O)N(OS(C)(=O)=O)C1=O
InChIInChI=1S/C6H9NO5S/c1-4-3-5(8)7(6(4)9)12-13(2,10)11/h4H,3H2,1-2H3
InChIKeyXXLAEUTYDKZYCU-UHFFFAOYSA-N
MW207.21 g/mol
LogP-0.73
Rot. Bonds2

About (3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate

(3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate (PubChem CID 21336727) has the molecular formula C6H9NO5S and a molecular weight of 207.21 g/mol. Its IUPAC name is (3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate.

Molecular Properties

Compound Name(3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate
PubChem CID21336727
Molecular FormulaC6H9NO5S
Molecular Weight207.21 g/mol
Exact Mass207.02
IUPAC Name(3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate
SMILESCC1CC(=O)N(OS(C)(=O)=O)C1=O
InChIInChI=1S/C6H9NO5S/c1-4-3-5(8)7(6(4)9)12-13(2,10)11/h4H,3H2,1-2H3
InChIKeyXXLAEUTYDKZYCU-UHFFFAOYSA-N
XLogP-0.73
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate?
The IUPAC name of (3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate (CID 21336727) is (3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate.
What is the SMILES notation for (3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate?
The canonical SMILES for (3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate is CC1CC(=O)N(OS(C)(=O)=O)C1=O.
What is the InChIKey of (3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate?
The InChIKey is XXLAEUTYDKZYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5S/c1-4-3-5(8)7(6(4)9)12-13(2,10)11/h4H,3H2,1-2H3.
What are the key properties of (3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate?
(3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate has a molecular weight of 207.21 g/mol, XLogP of -0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,5-dioxopyrrolidin-1-yl) methanesulfonate is sourced from PubChem (CID 21336727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).