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

C7H9NO5S — CID 90230052

IUPAC3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid
SMILESO=C1C=CC(=O)N1CCCS(=O)(=O)O
InChIInChI=1S/C7H9NO5S/c9-6-2-3-7(10)8(6)4-1-5-14(11,12)13/h2-3H,1,4-5H2,(H,11,12,13)
InChIKeyQUYAFALYOXMBKX-UHFFFAOYSA-N
MW219.22 g/mol
LogP-0.81
Rot. Bonds4

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

3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid (PubChem CID 90230052) has the molecular formula C7H9NO5S and a molecular weight of 219.22 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid
PubChem CID90230052
Molecular FormulaC7H9NO5S
Molecular Weight219.22 g/mol
Exact Mass219.02
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid
SMILESO=C1C=CC(=O)N1CCCS(=O)(=O)O
InChIInChI=1S/C7H9NO5S/c9-6-2-3-7(10)8(6)4-1-5-14(11,12)13/h2-3H,1,4-5H2,(H,11,12,13)
InChIKeyQUYAFALYOXMBKX-UHFFFAOYSA-N
XLogP-0.81
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-0.81
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)propane-1-sulfonic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid (CID 90230052) is 3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid is O=C1C=CC(=O)N1CCCS(=O)(=O)O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid?
The InChIKey is QUYAFALYOXMBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S/c9-6-2-3-7(10)8(6)4-1-5-14(11,12)13/h2-3H,1,4-5H2,(H,11,12,13).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid?
3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid has a molecular weight of 219.22 g/mol, XLogP of -0.81, 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)propane-1-sulfonic acid is sourced from PubChem (CID 90230052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).