2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid

C6H7NO5S — CID 87146917

IUPAC2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid
SMILESO=C1C=C(CCS(=O)(=O)O)C(=O)N1
InChIInChI=1S/C6H7NO5S/c8-5-3-4(6(9)7-5)1-2-13(10,11)12/h3H,1-2H2,(H,7,8,9)(H,10,11,12)
InChIKeyFBKXAAKPCYUMLM-UHFFFAOYSA-N
MW205.19 g/mol
LogP-1.15
Rot. Bonds3

About 2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid

2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid (PubChem CID 87146917) has the molecular formula C6H7NO5S and a molecular weight of 205.19 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid
PubChem CID87146917
Molecular FormulaC6H7NO5S
Molecular Weight205.19 g/mol
Exact Mass205.00
IUPAC Name2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid
SMILESO=C1C=C(CCS(=O)(=O)O)C(=O)N1
InChIInChI=1S/C6H7NO5S/c8-5-3-4(6(9)7-5)1-2-13(10,11)12/h3H,1-2H2,(H,7,8,9)(H,10,11,12)
InChIKeyFBKXAAKPCYUMLM-UHFFFAOYSA-N
XLogP-1.15
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 5-1.15
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 2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid (CID 87146917) is 2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid is O=C1C=C(CCS(=O)(=O)O)C(=O)N1.
What is the InChIKey of 2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid?
The InChIKey is FBKXAAKPCYUMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO5S/c8-5-3-4(6(9)7-5)1-2-13(10,11)12/h3H,1-2H2,(H,7,8,9)(H,10,11,12).
What are the key properties of 2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid?
2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid has a molecular weight of 205.19 g/mol, XLogP of -1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid is sourced from PubChem (CID 87146917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).