1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C16H20N2O9S — CID 11293536

IUPAC1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCCCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C16H20N2O9S/c19-12-7-8-13(20)17(12)9-5-3-1-2-4-6-15(22)27-18-14(21)10-11(16(18)23)28(24,25)26/h7-8,11H,1-6,9-10H2,(H,24,25,26)
InChIKeyPJAUWIPDQNYXOT-UHFFFAOYSA-N
MW416.41 g/mol
LogP-0.27
Rot. Bonds10

About 1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 11293536) has the molecular formula C16H20N2O9S and a molecular weight of 416.41 g/mol. Its IUPAC name is 1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID11293536
Molecular FormulaC16H20N2O9S
Molecular Weight416.41 g/mol
Exact Mass416.09
IUPAC Name1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCCCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C16H20N2O9S/c19-12-7-8-13(20)17(12)9-5-3-1-2-4-6-15(22)27-18-14(21)10-11(16(18)23)28(24,25)26/h7-8,11H,1-6,9-10H2,(H,24,25,26)
InChIKeyPJAUWIPDQNYXOT-UHFFFAOYSA-N
XLogP-0.27
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 11293536) is 1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(CCCCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is PJAUWIPDQNYXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O9S/c19-12-7-8-13(20)17(12)9-5-3-1-2-4-6-15(22)27-18-14(21)10-11(16(18)23)28(24,25)26/h7-8,11H,1-6,9-10H2,(H,24,25,26).
What are the key properties of 1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 416.41 g/mol, XLogP of -0.27, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 11293536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).