4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid

C8H11NO7S — CID 170315067

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid
SMILESO=C(O)CCC(N1C(=O)CCC1=O)S(=O)(=O)O
InChIInChI=1S/C8H11NO7S/c10-5-1-2-6(11)9(5)7(17(14,15)16)3-4-8(12)13/h7H,1-4H2,(H,12,13)(H,14,15,16)
InChIKeyOUSHLRHRVDAAQN-UHFFFAOYSA-N
MW265.24 g/mol
LogP-0.79
Rot. Bonds5

About 4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid

4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid (PubChem CID 170315067) has the molecular formula C8H11NO7S and a molecular weight of 265.24 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid
PubChem CID170315067
Molecular FormulaC8H11NO7S
Molecular Weight265.24 g/mol
Exact Mass265.03
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid
SMILESO=C(O)CCC(N1C(=O)CCC1=O)S(=O)(=O)O
InChIInChI=1S/C8H11NO7S/c10-5-1-2-6(11)9(5)7(17(14,15)16)3-4-8(12)13/h7H,1-4H2,(H,12,13)(H,14,15,16)
InChIKeyOUSHLRHRVDAAQN-UHFFFAOYSA-N
XLogP-0.79
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid (CID 170315067) is 4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid is O=C(O)CCC(N1C(=O)CCC1=O)S(=O)(=O)O.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid?
The InChIKey is OUSHLRHRVDAAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO7S/c10-5-1-2-6(11)9(5)7(17(14,15)16)3-4-8(12)13/h7H,1-4H2,(H,12,13)(H,14,15,16).
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid?
4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid has a molecular weight of 265.24 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid is sourced from PubChem (CID 170315067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).