3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid

C8H11NO5S — CID 118901333

IUPAC3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid
SMILESCC(CN1C(=O)C=CC1=O)CS(=O)(=O)O
InChIInChI=1S/C8H11NO5S/c1-6(5-15(12,13)14)4-9-7(10)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13,14)
InChIKeyWMMWSCMHLGRNPR-UHFFFAOYSA-N
MW233.24 g/mol
LogP-0.56
Rot. Bonds4

About 3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid

3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid (PubChem CID 118901333) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid
PubChem CID118901333
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid
SMILESCC(CN1C(=O)C=CC1=O)CS(=O)(=O)O
InChIInChI=1S/C8H11NO5S/c1-6(5-15(12,13)14)4-9-7(10)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13,14)
InChIKeyWMMWSCMHLGRNPR-UHFFFAOYSA-N
XLogP-0.56
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid (CID 118901333) is 3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid is CC(CN1C(=O)C=CC1=O)CS(=O)(=O)O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid?
The InChIKey is WMMWSCMHLGRNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c1-6(5-15(12,13)14)4-9-7(10)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13,14).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid?
3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid has a molecular weight of 233.24 g/mol, XLogP of -0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 118901333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).