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

C6H7NO5S — CID 18961672

IUPAC2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid
SMILESO=C1C=CC(=O)N1CCS(=O)(=O)O
InChIInChI=1S/C6H7NO5S/c8-5-1-2-6(9)7(5)3-4-13(10,11)12/h1-2H,3-4H2,(H,10,11,12)
InChIKeyCDFOEAHRZSEKEW-UHFFFAOYSA-N
MW205.19 g/mol
LogP-1.20
Rot. Bonds3

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

2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid (PubChem CID 18961672) has the molecular formula C6H7NO5S and a molecular weight of 205.19 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid
PubChem CID18961672
Molecular FormulaC6H7NO5S
Molecular Weight205.19 g/mol
Exact Mass205.00
IUPAC Name2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid
SMILESO=C1C=CC(=O)N1CCS(=O)(=O)O
InChIInChI=1S/C6H7NO5S/c8-5-1-2-6(9)7(5)3-4-13(10,11)12/h1-2H,3-4H2,(H,10,11,12)
InChIKeyCDFOEAHRZSEKEW-UHFFFAOYSA-N
XLogP-1.20
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 5-1.20
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 2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid (CID 18961672) is 2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid is O=C1C=CC(=O)N1CCS(=O)(=O)O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid?
The InChIKey is CDFOEAHRZSEKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO5S/c8-5-1-2-6(9)7(5)3-4-13(10,11)12/h1-2H,3-4H2,(H,10,11,12).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid?
2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid has a molecular weight of 205.19 g/mol, XLogP of -1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid is sourced from PubChem (CID 18961672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).