(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid

C12H12N2O9S — CID 129395620

IUPAC(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
SMILESO=C(ON1C(=O)CCC1=O)[C@H](CCN1C(=O)C=CC1=O)S(=O)(=O)O
InChIInChI=1S/C12H12N2O9S/c15-8-1-2-9(16)13(8)6-5-7(24(20,21)22)12(19)23-14-10(17)3-4-11(14)18/h1-2,7H,3-6H2,(H,20,21,22)/t7-/m0/s1
InChIKeyPJHDYEZJLHKMJA-ZETCQYMHSA-N
MW360.30 g/mol
LogP-1.83
Rot. Bonds6

About (2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid

(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid (PubChem CID 129395620) has the molecular formula C12H12N2O9S and a molecular weight of 360.30 g/mol. Its IUPAC name is (2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
PubChem CID129395620
Molecular FormulaC12H12N2O9S
Molecular Weight360.30 g/mol
Exact Mass360.03
IUPAC Name(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
SMILESO=C(ON1C(=O)CCC1=O)[C@H](CCN1C(=O)C=CC1=O)S(=O)(=O)O
InChIInChI=1S/C12H12N2O9S/c15-8-1-2-9(16)13(8)6-5-7(24(20,21)22)12(19)23-14-10(17)3-4-11(14)18/h1-2,7H,3-6H2,(H,20,21,22)/t7-/m0/s1
InChIKeyPJHDYEZJLHKMJA-ZETCQYMHSA-N
XLogP-1.83
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 5-1.83
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

(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate
CID 130281915
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid
CID 142617179
(2,5-dioxopyrrolidin-1-yl) 6-[[5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxopentanoyl]amino]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate;1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 164948331
(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate;1-[2-(2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione
CID 159972941
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 158024967
1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid
CID 163884657
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate
CID 77078335
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170899516
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078334
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 157347083
sodium;1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonate;1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;methane;vanadium
CID 160722095
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate
CID 162756028

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid?
The IUPAC name of (2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid (CID 129395620) is (2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for (2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid?
The canonical SMILES for (2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid is O=C(ON1C(=O)CCC1=O)[C@H](CCN1C(=O)C=CC1=O)S(=O)(=O)O.
What is the InChIKey of (2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid?
The InChIKey is PJHDYEZJLHKMJA-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12N2O9S/c15-8-1-2-9(16)13(8)6-5-7(24(20,21)22)12(19)23-14-10(17)3-4-11(14)18/h1-2,7H,3-6H2,(H,20,21,22)/t7-/m0/s1.
What are the key properties of (2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid?
(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid has a molecular weight of 360.30 g/mol, XLogP of -1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 129395620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).