1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C22H17NO10S — CID 172972778

IUPAC1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCCOc1ccc2c(c1)C(=O)c1ccccc1C2=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C22H17NO10S/c24-18-11-17(34(29,30)31)22(28)23(18)33-19(25)6-3-9-32-12-7-8-15-16(10-12)21(27)14-5-2-1-4-13(14)20(15)26/h1-2,4-5,7-8,10,17H,3,6,9,11H2,(H,29,30,31)
InChIKeyIRWXKOWOTUGIJV-UHFFFAOYSA-N
MW487.44 g/mol
LogP1.09
Rot. Bonds7

About 1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 172972778) has the molecular formula C22H17NO10S and a molecular weight of 487.44 g/mol. Its IUPAC name is 1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID172972778
Molecular FormulaC22H17NO10S
Molecular Weight487.44 g/mol
Exact Mass487.06
IUPAC Name1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCCOc1ccc2c(c1)C(=O)c1ccccc1C2=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C22H17NO10S/c24-18-11-17(34(29,30)31)22(28)23(18)33-19(25)6-3-9-32-12-7-8-15-16(10-12)21(27)14-5-2-1-4-13(14)20(15)26/h1-2,4-5,7-8,10,17H,3,6,9,11H2,(H,29,30,31)
InChIKeyIRWXKOWOTUGIJV-UHFFFAOYSA-N
XLogP1.09
TPSA161.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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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Related Compounds

1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 25180752
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-[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
CID 175816716
CID 175816716
1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 20695363
sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate
CID 102472680
1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 142313807
1-carboniodidoyloxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 126610979
sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate
CID 101364852
[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 165024040
2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid
CID 142419389

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 172972778) is 1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(CCCOc1ccc2c(c1)C(=O)c1ccccc1C2=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is IRWXKOWOTUGIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO10S/c24-18-11-17(34(29,30)31)22(28)23(18)33-19(25)6-3-9-32-12-7-8-15-16(10-12)21(27)14-5-2-1-4-13(14)20(15)26/h1-2,4-5,7-8,10,17H,3,6,9,11H2,(H,29,30,31).
What are the key properties of 1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 487.44 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 172972778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).