1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C18H16N2O9S — CID 19347768

IUPAC1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCCc1ccccc1N1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C18H16N2O9S/c21-14-8-9-15(22)19(14)12-6-2-1-4-11(12)5-3-7-17(24)29-20-16(23)10-13(18(20)25)30(26,27)28/h1-2,4,6,8-9,13H,3,5,7,10H2,(H,26,27,28)
InChIKeyHJCSYXVYBPWQJX-UHFFFAOYSA-N
MW436.40 g/mol
LogP-0.09
Rot. Bonds7

About 1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 19347768) has the molecular formula C18H16N2O9S and a molecular weight of 436.40 g/mol. Its IUPAC name is 1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID19347768
Molecular FormulaC18H16N2O9S
Molecular Weight436.40 g/mol
Exact Mass436.06
IUPAC Name1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCCc1ccccc1N1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C18H16N2O9S/c21-14-8-9-15(22)19(14)12-6-2-1-4-11(12)5-3-7-17(24)29-20-16(23)10-13(18(20)25)30(26,27)28/h1-2,4,6,8-9,13H,3,5,7,10H2,(H,26,27,28)
InChIKeyHJCSYXVYBPWQJX-UHFFFAOYSA-N
XLogP-0.09
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 19347768) is 1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(CCCc1ccccc1N1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is HJCSYXVYBPWQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O9S/c21-14-8-9-15(22)19(14)12-6-2-1-4-11(12)5-3-7-17(24)29-20-16(23)10-13(18(20)25)30(26,27)28/h1-2,4,6,8-9,13H,3,5,7,10H2,(H,26,27,28).
What are the key properties of 1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 436.40 g/mol, XLogP of -0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 19347768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).