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

C7H9NO5S — CID 150149145

IUPAC3-(2,5-dioxopyrrol-3-yl)propane-1-sulfonic acid
SMILESO=C1C=C(CCCS(=O)(=O)O)C(=O)N1
InChIInChI=1S/C7H9NO5S/c9-6-4-5(7(10)8-6)2-1-3-14(11,12)13/h4H,1-3H2,(H,8,9,10)(H,11,12,13)
InChIKeyFEWSXKWRJOHWSH-UHFFFAOYSA-N
MW219.22 g/mol
LogP-0.76
Rot. Bonds4

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

3-(2,5-dioxopyrrol-3-yl)propane-1-sulfonic acid (PubChem CID 150149145) has the molecular formula C7H9NO5S and a molecular weight of 219.22 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-3-yl)propane-1-sulfonic acid
PubChem CID150149145
Molecular FormulaC7H9NO5S
Molecular Weight219.22 g/mol
Exact Mass219.02
IUPAC Name3-(2,5-dioxopyrrol-3-yl)propane-1-sulfonic acid
SMILESO=C1C=C(CCCS(=O)(=O)O)C(=O)N1
InChIInChI=1S/C7H9NO5S/c9-6-4-5(7(10)8-6)2-1-3-14(11,12)13/h4H,1-3H2,(H,8,9,10)(H,11,12,13)
InChIKeyFEWSXKWRJOHWSH-UHFFFAOYSA-N
XLogP-0.76
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
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-3-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-3-yl)propane-1-sulfonic acid (CID 150149145) is 3-(2,5-dioxopyrrol-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-3-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-3-yl)propane-1-sulfonic acid is O=C1C=C(CCCS(=O)(=O)O)C(=O)N1.
What is the InChIKey of 3-(2,5-dioxopyrrol-3-yl)propane-1-sulfonic acid?
The InChIKey is FEWSXKWRJOHWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S/c9-6-4-5(7(10)8-6)2-1-3-14(11,12)13/h4H,1-3H2,(H,8,9,10)(H,11,12,13).
What are the key properties of 3-(2,5-dioxopyrrol-3-yl)propane-1-sulfonic acid?
3-(2,5-dioxopyrrol-3-yl)propane-1-sulfonic acid has a molecular weight of 219.22 g/mol, XLogP of -0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 150149145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).