4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid

C11H9NO4S — CID 43638344

IUPAC4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
SMILESO=C1CC(Sc2ccc(C(=O)O)cc2)C(=O)N1
InChIInChI=1S/C11H9NO4S/c13-9-5-8(10(14)12-9)17-7-3-1-6(2-4-7)11(15)16/h1-4,8H,5H2,(H,15,16)(H,12,13,14)
InChIKeyBCAPHOKZNFXDND-UHFFFAOYSA-N
MW251.26 g/mol
LogP0.89
Rot. Bonds3

About 4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid

4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid (PubChem CID 43638344) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
PubChem CID43638344
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
SMILESO=C1CC(Sc2ccc(C(=O)O)cc2)C(=O)N1
InChIInChI=1S/C11H9NO4S/c13-9-5-8(10(14)12-9)17-7-3-1-6(2-4-7)11(15)16/h1-4,8H,5H2,(H,15,16)(H,12,13,14)
InChIKeyBCAPHOKZNFXDND-UHFFFAOYSA-N
XLogP0.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The IUPAC name of 4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid (CID 43638344) is 4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid is O=C1CC(Sc2ccc(C(=O)O)cc2)C(=O)N1.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The InChIKey is BCAPHOKZNFXDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S/c13-9-5-8(10(14)12-9)17-7-3-1-6(2-4-7)11(15)16/h1-4,8H,5H2,(H,15,16)(H,12,13,14).
What are the key properties of 4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid has a molecular weight of 251.26 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 43638344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).