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

C18H17N2O9S+ — CID 19033887

IUPAC1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid
SMILESO=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)O[N+]1(S(=O)(=O)O)C(=O)CCC1=O
InChIInChI=1S/C18H16N2O9S/c21-14-8-9-15(22)19(14)13-6-4-12(5-7-13)2-1-3-18(25)29-20(30(26,27)28)16(23)10-11-17(20)24/h4-9H,1-3,10-11H2/p+1
InChIKeyVOAXSZLAGAFJGS-UHFFFAOYSA-O
MW437.41 g/mol
LogP0.36
Rot. Bonds7

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

1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid (PubChem CID 19033887) has the molecular formula C18H17N2O9S+ and a molecular weight of 437.41 g/mol. Its IUPAC name is 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid
PubChem CID19033887
Molecular FormulaC18H17N2O9S+
Molecular Weight437.41 g/mol
Exact Mass437.06
IUPAC Name1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid
SMILESO=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)O[N+]1(S(=O)(=O)O)C(=O)CCC1=O
InChIInChI=1S/C18H16N2O9S/c21-14-8-9-15(22)19(14)13-6-4-12(5-7-13)2-1-3-18(25)29-20(30(26,27)28)16(23)10-11-17(20)24/h4-9H,1-3,10-11H2/p+1
InChIKeyVOAXSZLAGAFJGS-UHFFFAOYSA-O
XLogP0.36
TPSA152.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid?
The IUPAC name of 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid (CID 19033887) is 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid.
What is the SMILES notation for 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid?
The canonical SMILES for 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid is O=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)O[N+]1(S(=O)(=O)O)C(=O)CCC1=O.
What is the InChIKey of 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid?
The InChIKey is VOAXSZLAGAFJGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N2O9S/c21-14-8-9-15(22)19(14)13-6-4-12(5-7-13)2-1-3-18(25)29-20(30(26,27)28)16(23)10-11-17(20)24/h4-9H,1-3,10-11H2/p+1.
What are the key properties of 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid?
1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid has a molecular weight of 437.41 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid is sourced from PubChem (CID 19033887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).