1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid

C8H11NO7S2 — CID 142617179

IUPAC1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid
SMILESO=C(ON1C(=O)CCC1=O)C(CCS)S(=O)(=O)O
InChIInChI=1S/C8H11NO7S2/c10-6-1-2-7(11)9(6)16-8(12)5(3-4-17)18(13,14)15/h5,17H,1-4H2,(H,13,14,15)
InChIKeySCZBVHKBWRQGDT-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.83
Rot. Bonds5

About 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid

1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid (PubChem CID 142617179) has the molecular formula C8H11NO7S2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid
PubChem CID142617179
Molecular FormulaC8H11NO7S2
Molecular Weight297.31 g/mol
Exact Mass297.00
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid
SMILESO=C(ON1C(=O)CCC1=O)C(CCS)S(=O)(=O)O
InChIInChI=1S/C8H11NO7S2/c10-6-1-2-7(11)9(6)16-8(12)5(3-4-17)18(13,14)15/h5,17H,1-4H2,(H,13,14,15)
InChIKeySCZBVHKBWRQGDT-UHFFFAOYSA-N
XLogP-0.83
TPSA118.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 129395620
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)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid
CID 142757535
3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid
CID 57450732
(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate
CID 130281915
(2,5-dioxopyrrolidin-1-yl) 2-methylpentanoate
CID 11206648
(2,5-dioxopyrrolidin-1-yl) 2-propylhexanoate
CID 134214303
bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate
CID 18401347
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
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
(2,5-dioxopyrrolidin-1-yl) 2-propylheptanoate
CID 166769145
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutane-1-sulfonic acid
CID 90296712

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid (CID 142617179) is 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid is O=C(ON1C(=O)CCC1=O)C(CCS)S(=O)(=O)O.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid?
The InChIKey is SCZBVHKBWRQGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO7S2/c10-6-1-2-7(11)9(6)16-8(12)5(3-4-17)18(13,14)15/h5,17H,1-4H2,(H,13,14,15).
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid?
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid has a molecular weight of 297.31 g/mol, XLogP of -0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid is sourced from PubChem (CID 142617179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).