3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid

C7H9NO7S3 — CID 57450732

About 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid

3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid (PubChem CID 57450732) has the molecular formula C7H9NO7S3 and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid
• PubChem CID: 57450732
• Molecular Formula: C7H9NO7S3
• Molecular Weight: 315.35 g/mol
• Exact Mass: 314.95
• IUPAC Name: 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid
• SMILES: O=C(CC(S)(S)S(=O)(=O)O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C7H9NO7S3/c9-4-1-2-5(10)8(4)15-6(11)3-7(16,17)18(12,13)14/h16-17H,1-3H2,(H,12,13,14)
• InChIKey: OMQDPHDXIQSSEG-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 118.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.35
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid?

The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid (CID 57450732) is 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid.

What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid?

The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid is O=C(CC(S)(S)S(=O)(=O)O)ON1C(=O)CCC1=O.

What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid?

The InChIKey is OMQDPHDXIQSSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO7S3/c9-4-1-2-5(10)8(4)15-6(11)3-7(16,17)18(12,13)14/h16-17H,1-3H2,(H,12,13,14).

What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid?

3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid has a molecular weight of 315.35 g/mol, XLogP of -0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid is sourced from PubChem (CID 57450732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).