sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate

C13H12NNaO7S — CID 102472680

IUPACsodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate
SMILESO=C(CCc1ccccc1)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C13H13NO7S.Na/c15-11-8-10(22(18,19)20)13(17)14(11)21-12(16)7-6-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H,18,19,20);/q;+1/p-1
InChIKeyVGMWHKZYXBYTDD-UHFFFAOYSA-M
MW349.30 g/mol
LogP-3.25
Rot. Bonds5

About sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate

sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate (PubChem CID 102472680) has the molecular formula C13H12NNaO7S and a molecular weight of 349.30 g/mol. Its IUPAC name is sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate.

Molecular Properties

Compound Namesodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate
PubChem CID102472680
Molecular FormulaC13H12NNaO7S
Molecular Weight349.30 g/mol
Exact Mass349.02
IUPAC Namesodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate
SMILESO=C(CCc1ccccc1)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C13H13NO7S.Na/c15-11-8-10(22(18,19)20)13(17)14(11)21-12(16)7-6-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H,18,19,20);/q;+1/p-1
InChIKeyVGMWHKZYXBYTDD-UHFFFAOYSA-M
XLogP-3.25
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 5-3.25
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

sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 25178438
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate
CID 23591794
sodium;(2,5-dioxopyrrolidin-1-yl) 4-(4-iodophenyl)butanoate;1-[3-(4-iodophenyl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate;(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-(4-iodophenyl)butanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-(4-iodophenyl)propanoate
CID 158731021
1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 58592352
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
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
sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate
CID 53442213
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
2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate
CID 58066964
sodium;(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 165073312
6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid
CID 121350325
sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate
CID 23700297

Frequently Asked Questions

What is the IUPAC name of sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate?
The IUPAC name of sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate (CID 102472680) is sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate.
What is the SMILES notation for sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate?
The canonical SMILES for sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate is O=C(CCc1ccccc1)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].
What is the InChIKey of sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate?
The InChIKey is VGMWHKZYXBYTDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO7S.Na/c15-11-8-10(22(18,19)20)13(17)14(11)21-12(16)7-6-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate?
sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate has a molecular weight of 349.30 g/mol, XLogP of -3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate is sourced from PubChem (CID 102472680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).