3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid

C13H13NO8S — CID 87359178

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid
SMILESO=C(O)CC(c1ccc(O)cc1)(N1C(=O)CCC1=O)S(=O)(=O)O
InChIInChI=1S/C13H13NO8S/c15-9-3-1-8(2-4-9)13(7-12(18)19,23(20,21)22)14-10(16)5-6-11(14)17/h1-4,15H,5-7H2,(H,18,19)(H,20,21,22)
InChIKeyIOYZLYJVDFLQLF-UHFFFAOYSA-N
MW343.31 g/mol
LogP0.06
Rot. Bonds5

About 3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid

3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid (PubChem CID 87359178) has the molecular formula C13H13NO8S and a molecular weight of 343.31 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid
PubChem CID87359178
Molecular FormulaC13H13NO8S
Molecular Weight343.31 g/mol
Exact Mass343.04
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid
SMILESO=C(O)CC(c1ccc(O)cc1)(N1C(=O)CCC1=O)S(=O)(=O)O
InChIInChI=1S/C13H13NO8S/c15-9-3-1-8(2-4-9)13(7-12(18)19,23(20,21)22)14-10(16)5-6-11(14)17/h1-4,15H,5-7H2,(H,18,19)(H,20,21,22)
InChIKeyIOYZLYJVDFLQLF-UHFFFAOYSA-N
XLogP0.06
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid (CID 87359178) is 3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid is O=C(O)CC(c1ccc(O)cc1)(N1C(=O)CCC1=O)S(=O)(=O)O.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid?
The InChIKey is IOYZLYJVDFLQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO8S/c15-9-3-1-8(2-4-9)13(7-12(18)19,23(20,21)22)14-10(16)5-6-11(14)17/h1-4,15H,5-7H2,(H,18,19)(H,20,21,22).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid?
3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid has a molecular weight of 343.31 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)-3-sulfopropanoic acid is sourced from PubChem (CID 87359178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).