2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid

C6H10NO5S+ — CID 123760507

IUPAC2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid
SMILESO=C1CCC(CCS(=O)(=O)O)[N+]1=O
InChIInChI=1S/C6H9NO5S/c8-6-2-1-5(7(6)9)3-4-13(10,11)12/h5H,1-4H2/p+1
InChIKeyZZRUTSNUMFKFDB-UHFFFAOYSA-O
MW208.21 g/mol
LogP-0.27
Rot. Bonds3

About 2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid

2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid (PubChem CID 123760507) has the molecular formula C6H10NO5S+ and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid
PubChem CID123760507
Molecular FormulaC6H10NO5S+
Molecular Weight208.21 g/mol
Exact Mass208.03
IUPAC Name2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid
SMILESO=C1CCC(CCS(=O)(=O)O)[N+]1=O
InChIInChI=1S/C6H9NO5S/c8-6-2-1-5(7(6)9)3-4-13(10,11)12/h5H,1-4H2/p+1
InChIKeyZZRUTSNUMFKFDB-UHFFFAOYSA-O
XLogP-0.27
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', '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-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid?
The IUPAC name of 2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid (CID 123760507) is 2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid?
The canonical SMILES for 2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid is O=C1CCC(CCS(=O)(=O)O)[N+]1=O.
What is the InChIKey of 2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid?
The InChIKey is ZZRUTSNUMFKFDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9NO5S/c8-6-2-1-5(7(6)9)3-4-13(10,11)12/h5H,1-4H2/p+1.
What are the key properties of 2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid?
2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid has a molecular weight of 208.21 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid is sourced from PubChem (CID 123760507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).