2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid

C12H12N2O7S — CID 168558914

IUPAC2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
SMILESO=C1C=C(Nc2ccc(S(=O)(=O)O)c(O)c2)C(=O)N1CCO
InChIInChI=1S/C12H12N2O7S/c15-4-3-14-11(17)6-8(12(14)18)13-7-1-2-10(9(16)5-7)22(19,20)21/h1-2,5-6,13,15-16H,3-4H2,(H,19,20,21)
InChIKeyRUCHKYMGGZIYAB-UHFFFAOYSA-N
MW328.30 g/mol
LogP-0.70
Rot. Bonds5

About 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid

2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid (PubChem CID 168558914) has the molecular formula C12H12N2O7S and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
PubChem CID168558914
Molecular FormulaC12H12N2O7S
Molecular Weight328.30 g/mol
Exact Mass328.04
IUPAC Name2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
SMILESO=C1C=C(Nc2ccc(S(=O)(=O)O)c(O)c2)C(=O)N1CCO
InChIInChI=1S/C12H12N2O7S/c15-4-3-14-11(17)6-8(12(14)18)13-7-1-2-10(9(16)5-7)22(19,20)21/h1-2,5-6,13,15-16H,3-4H2,(H,19,20,21)
InChIKeyRUCHKYMGGZIYAB-UHFFFAOYSA-N
XLogP-0.70
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
The IUPAC name of 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid (CID 168558914) is 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid is O=C1C=C(Nc2ccc(S(=O)(=O)O)c(O)c2)C(=O)N1CCO.
What is the InChIKey of 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
The InChIKey is RUCHKYMGGZIYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7S/c15-4-3-14-11(17)6-8(12(14)18)13-7-1-2-10(9(16)5-7)22(19,20)21/h1-2,5-6,13,15-16H,3-4H2,(H,19,20,21).
What are the key properties of 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid has a molecular weight of 328.30 g/mol, XLogP of -0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 168558914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).