1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid

C12H14N2O8S — CID 57051631

IUPAC1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C1C=CC(=O)N1CCCCOn1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H14N2O8S/c15-9-3-4-10(16)13(9)5-1-2-6-22-14-11(17)7-8(12(14)18)23(19,20)21/h3-4,7,17-18H,1-2,5-6H2,(H,19,20,21)
InChIKeyZCPASWONFNCKPO-UHFFFAOYSA-N
MW346.32 g/mol
LogP-0.72
Rot. Bonds7

About 1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 57051631) has the molecular formula C12H14N2O8S and a molecular weight of 346.32 g/mol. Its IUPAC name is 1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID57051631
Molecular FormulaC12H14N2O8S
Molecular Weight346.32 g/mol
Exact Mass346.05
IUPAC Name1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C1C=CC(=O)N1CCCCOn1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H14N2O8S/c15-9-3-4-10(16)13(9)5-1-2-6-22-14-11(17)7-8(12(14)18)23(19,20)21/h3-4,7,17-18H,1-2,5-6H2,(H,19,20,21)
InChIKeyZCPASWONFNCKPO-UHFFFAOYSA-N
XLogP-0.72
TPSA146.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53695448
1-[4-(2,5-Dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54123760
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53640362
1-[8-(2,5-Dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54399383
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57323042
1-[2-(2,5-Dihydroxypyrrol-1-yl)oxyethyl]pyrrole-2,5-dione
CID 91019258
4-(2,5-Dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid
CID 91031373
1-[3-(2,5-Dioxopyrrol-1-yl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91182632
Methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate
CID 91197308
1-(2,5-Dihydroxypyrrol-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 91206588
1-[4-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91361208
1-[4-(2,5-Dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione
CID 91375913

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 57051631) is 1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid is O=C1C=CC(=O)N1CCCCOn1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is ZCPASWONFNCKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O8S/c15-9-3-4-10(16)13(9)5-1-2-6-22-14-11(17)7-8(12(14)18)23(19,20)21/h3-4,7,17-18H,1-2,5-6H2,(H,19,20,21).
What are the key properties of 1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 346.32 g/mol, XLogP of -0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 57051631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).