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

C15H10N2O9S — CID 15166703

IUPAC1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C15H10N2O9S/c18-11-5-6-12(19)16(11)9-3-1-8(2-4-9)15(22)26-17-13(20)7-10(14(17)21)27(23,24)25/h1-6,10H,7H2,(H,23,24,25)
InChIKeyOMENURZCQGIVPW-UHFFFAOYSA-N
MW394.32 g/mol
LogP-0.80
Rot. Bonds4

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

1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 15166703) has the molecular formula C15H10N2O9S and a molecular weight of 394.32 g/mol. Its IUPAC name is 1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID15166703
Molecular FormulaC15H10N2O9S
Molecular Weight394.32 g/mol
Exact Mass394.01
IUPAC Name1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C15H10N2O9S/c18-11-5-6-12(19)16(11)9-3-1-8(2-4-9)15(22)26-17-13(20)7-10(14(17)21)27(23,24)25/h1-6,10H,7H2,(H,23,24,25)
InChIKeyOMENURZCQGIVPW-UHFFFAOYSA-N
XLogP-0.80
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 5-0.80
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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Related Compounds

1-(6-hydrazinylpyridine-3-carbonyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 87184967
CID 175816716
CID 175816716
1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 165403639
1-carboniodidoyloxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 126610979
1-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 146633111
1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 22568350
ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 143201106
[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 102372975
1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 101196510
CID 131864330
CID 131864330
(3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 98043252
[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 138624190

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (CID 15166703) is 1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is OMENURZCQGIVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O9S/c18-11-5-6-12(19)16(11)9-3-1-8(2-4-9)15(22)26-17-13(20)7-10(14(17)21)27(23,24)25/h1-6,10H,7H2,(H,23,24,25).
What are the key properties of 1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 394.32 g/mol, XLogP of -0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 15166703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).