1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid

C6H7NO5S — CID 22590943

IUPAC1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid
SMILESCC(N1C(=O)C=CC1=O)S(=O)(=O)O
InChIInChI=1S/C6H7NO5S/c1-4(13(10,11)12)7-5(8)2-3-6(7)9/h2-4H,1H3,(H,10,11,12)
InChIKeyYOEGARMWMMMCHW-UHFFFAOYSA-N
MW205.19 g/mol
LogP-0.85
Rot. Bonds2

About 1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid

1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid (PubChem CID 22590943) has the molecular formula C6H7NO5S and a molecular weight of 205.19 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid
PubChem CID22590943
Molecular FormulaC6H7NO5S
Molecular Weight205.19 g/mol
Exact Mass205.00
IUPAC Name1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid
SMILESCC(N1C(=O)C=CC1=O)S(=O)(=O)O
InChIInChI=1S/C6H7NO5S/c1-4(13(10,11)12)7-5(8)2-3-6(7)9/h2-4H,1H3,(H,10,11,12)
InChIKeyYOEGARMWMMMCHW-UHFFFAOYSA-N
XLogP-0.85
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 5-0.85
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-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid?
The IUPAC name of 1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid (CID 22590943) is 1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid?
The canonical SMILES for 1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid is CC(N1C(=O)C=CC1=O)S(=O)(=O)O.
What is the InChIKey of 1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid?
The InChIKey is YOEGARMWMMMCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO5S/c1-4(13(10,11)12)7-5(8)2-3-6(7)9/h2-4H,1H3,(H,10,11,12).
What are the key properties of 1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid?
1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid has a molecular weight of 205.19 g/mol, XLogP of -0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid is sourced from PubChem (CID 22590943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).