1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid

C6H5NO5S — CID 91202361

IUPAC1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid
SMILESC=CN1C(=O)C=C(S(=O)(=O)O)C1=O
InChIInChI=1S/C6H5NO5S/c1-2-7-5(8)3-4(6(7)9)13(10,11)12/h2-3H,1H2,(H,10,11,12)
InChIKeyGWLIYCOEQBLHBS-UHFFFAOYSA-N
MW203.17 g/mol
LogP-0.73
Rot. Bonds2

About 1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid

1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid (PubChem CID 91202361) has the molecular formula C6H5NO5S and a molecular weight of 203.17 g/mol. Its IUPAC name is 1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid
PubChem CID91202361
Molecular FormulaC6H5NO5S
Molecular Weight203.17 g/mol
Exact Mass202.99
IUPAC Name1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid
SMILESC=CN1C(=O)C=C(S(=O)(=O)O)C1=O
InChIInChI=1S/C6H5NO5S/c1-2-7-5(8)3-4(6(7)9)13(10,11)12/h2-3H,1H2,(H,10,11,12)
InChIKeyGWLIYCOEQBLHBS-UHFFFAOYSA-N
XLogP-0.73
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 5-0.73
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 1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid?
The IUPAC name of 1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid (CID 91202361) is 1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid.
What is the SMILES notation for 1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid?
The canonical SMILES for 1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid is C=CN1C(=O)C=C(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid?
The InChIKey is GWLIYCOEQBLHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO5S/c1-2-7-5(8)3-4(6(7)9)13(10,11)12/h2-3H,1H2,(H,10,11,12).
What are the key properties of 1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid?
1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid has a molecular weight of 203.17 g/mol, XLogP of -0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2,5-dioxopyrrole-3-sulfonic acid is sourced from PubChem (CID 91202361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).