2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate

C7H8NO7S- — CID 23591794

IUPAC2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate
SMILESCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O
InChIInChI=1S/C7H9NO7S/c1-2-6(10)15-8-5(9)3-4(7(8)11)16(12,13)14/h4H,2-3H2,1H3,(H,12,13,14)/p-1
InChIKeyYYDMSFVTLYEPOH-UHFFFAOYSA-M
MW250.21 g/mol
LogP-1.47
Rot. Bonds3

About 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate

2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate (PubChem CID 23591794) has the molecular formula C7H8NO7S- and a molecular weight of 250.21 g/mol. Its IUPAC name is 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate.

Molecular Properties

Compound Name2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate
PubChem CID23591794
Molecular FormulaC7H8NO7S-
Molecular Weight250.21 g/mol
Exact Mass250.00
IUPAC Name2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate
SMILESCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O
InChIInChI=1S/C7H9NO7S/c1-2-6(10)15-8-5(9)3-4(7(8)11)16(12,13)14/h4H,2-3H2,1H3,(H,12,13,14)/p-1
InChIKeyYYDMSFVTLYEPOH-UHFFFAOYSA-M
XLogP-1.47
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-1.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 58592352
sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate
CID 53442213
1-methoxy-2,5-dioxopyrrolidine-3-sulfonate
CID 58252795
sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate
CID 102472680
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate
CID 90867686
sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate
CID 23687360
disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
CID 20695362
sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 25178438
sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 25178233
carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate
CID 159599244
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
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530

Frequently Asked Questions

What is the IUPAC name of 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate?
The IUPAC name of 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate (CID 23591794) is 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate.
What is the SMILES notation for 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate?
The canonical SMILES for 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate is CCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.
What is the InChIKey of 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate?
The InChIKey is YYDMSFVTLYEPOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO7S/c1-2-6(10)15-8-5(9)3-4(7(8)11)16(12,13)14/h4H,2-3H2,1H3,(H,12,13,14)/p-1.
What are the key properties of 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate?
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate has a molecular weight of 250.21 g/mol, XLogP of -1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate is sourced from PubChem (CID 23591794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).