1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid

C10H6ClNO5S — CID 54257115

IUPAC1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid
SMILESO=C1C(c2ccccc2)=C(S(=O)(=O)O)C(=O)N1Cl
InChIInChI=1S/C10H6ClNO5S/c11-12-9(13)7(6-4-2-1-3-5-6)8(10(12)14)18(15,16)17/h1-5H,(H,15,16,17)
InChIKeyRAVXXTAWVBBBTB-UHFFFAOYSA-N
MW287.68 g/mol
LogP0.81
Rot. Bonds2

About 1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid

1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid (PubChem CID 54257115) has the molecular formula C10H6ClNO5S and a molecular weight of 287.68 g/mol. Its IUPAC name is 1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid
PubChem CID54257115
Molecular FormulaC10H6ClNO5S
Molecular Weight287.68 g/mol
Exact Mass286.97
IUPAC Name1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid
SMILESO=C1C(c2ccccc2)=C(S(=O)(=O)O)C(=O)N1Cl
InChIInChI=1S/C10H6ClNO5S/c11-12-9(13)7(6-4-2-1-3-5-6)8(10(12)14)18(15,16)17/h1-5H,(H,15,16,17)
InChIKeyRAVXXTAWVBBBTB-UHFFFAOYSA-N
XLogP0.81
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.68
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'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-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid?
The IUPAC name of 1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid (CID 54257115) is 1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid.
What is the SMILES notation for 1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid?
The canonical SMILES for 1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid is O=C1C(c2ccccc2)=C(S(=O)(=O)O)C(=O)N1Cl.
What is the InChIKey of 1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid?
The InChIKey is RAVXXTAWVBBBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO5S/c11-12-9(13)7(6-4-2-1-3-5-6)8(10(12)14)18(15,16)17/h1-5H,(H,15,16,17).
What are the key properties of 1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid?
1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid has a molecular weight of 287.68 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid is sourced from PubChem (CID 54257115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).