4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid

C8H9NO9S — CID 91128956

IUPAC4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C8H9NO9S/c10-5-3-4(19(15,16)17)8(14)9(5)18-7(13)2-1-6(11)12/h3,10,14H,1-2H2,(H,11,12)(H,15,16,17)
InChIKeyXSLNOMVHDGLTNQ-UHFFFAOYSA-N
MW295.23 g/mol
LogP-1.03
Rot. Bonds5

About 4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid

4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid (PubChem CID 91128956) has the molecular formula C8H9NO9S and a molecular weight of 295.23 g/mol. Its IUPAC name is 4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid
PubChem CID91128956
Molecular FormulaC8H9NO9S
Molecular Weight295.23 g/mol
Exact Mass295.00
IUPAC Name4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C8H9NO9S/c10-5-3-4(19(15,16)17)8(14)9(5)18-7(13)2-1-6(11)12/h3,10,14H,1-2H2,(H,11,12)(H,15,16,17)
InChIKeyXSLNOMVHDGLTNQ-UHFFFAOYSA-N
XLogP-1.03
TPSA163.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

1,2,5-Trihydroxypyrrole-3-sulfonic acid
CID 53784172
1-[4-[2-[4-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53809656
1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
1-[8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54054887
1-[4-(2,5-Dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54123760
1-[3-[[3-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54156562
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
1-[5-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90750600
2,5-Dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid
CID 90692071
1-Hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54402530
1-[10-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54456096
[3-(Disulfanyl)-2,5-dihydroxypyrrol-1-yl] propanoate
CID 53666617

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid?
The IUPAC name of 4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid (CID 91128956) is 4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid?
The canonical SMILES for 4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid is O=C(O)CCC(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid?
The InChIKey is XSLNOMVHDGLTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO9S/c10-5-3-4(19(15,16)17)8(14)9(5)18-7(13)2-1-6(11)12/h3,10,14H,1-2H2,(H,11,12)(H,15,16,17).
What are the key properties of 4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid?
4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid has a molecular weight of 295.23 g/mol, XLogP of -1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 91128956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).