4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid

C12H12N2O9S — CID 91031373

IUPAC4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid
SMILESO=C(CC(CN1C(=O)C=CC1=O)S(=O)(=O)O)On1c(O)ccc1O
InChIInChI=1S/C12H12N2O9S/c15-8-1-2-9(16)13(8)6-7(24(20,21)22)5-12(19)23-14-10(17)3-4-11(14)18/h1-4,7,17-18H,5-6H2,(H,20,21,22)
InChIKeyVXSGNPZOXQJYSS-UHFFFAOYSA-N
MW360.30 g/mol
LogP-1.57
Rot. Bonds6

About 4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid

4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid (PubChem CID 91031373) has the molecular formula C12H12N2O9S and a molecular weight of 360.30 g/mol. Its IUPAC name is 4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid
PubChem CID91031373
Molecular FormulaC12H12N2O9S
Molecular Weight360.30 g/mol
Exact Mass360.03
IUPAC Name4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid
SMILESO=C(CC(CN1C(=O)C=CC1=O)S(=O)(=O)O)On1c(O)ccc1O
InChIInChI=1S/C12H12N2O9S/c15-8-1-2-9(16)13(8)6-7(24(20,21)22)5-12(19)23-14-10(17)3-4-11(14)18/h1-4,7,17-18H,5-6H2,(H,20,21,22)
InChIKeyVXSGNPZOXQJYSS-UHFFFAOYSA-N
XLogP-1.57
TPSA163.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
1-[4-(2,5-Dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54123760
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
(2,5-Dihydroxypyrrol-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate
CID 53951731
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate
CID 54288084
(2,5-Dihydroxypyrrol-1-yl) 2-(2,5-dioxopyrrol-1-yl)propanoate
CID 54288085
1-[4-(2,5-Dihydroxypyrrol-1-yl)-4-oxobutyl]pyrrole-2,5-dione
CID 54327029
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate
CID 54360209
(2,5-Dihydroxypyrrol-1-yl) 2-(2,5-dioxopyrrol-1-yl)butanoate
CID 54385841
1-[4-(2,5-Dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57051631

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid?
The IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid (CID 91031373) is 4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid.
What is the SMILES notation for 4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid?
The canonical SMILES for 4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid is O=C(CC(CN1C(=O)C=CC1=O)S(=O)(=O)O)On1c(O)ccc1O.
What is the InChIKey of 4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid?
The InChIKey is VXSGNPZOXQJYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O9S/c15-8-1-2-9(16)13(8)6-7(24(20,21)22)5-12(19)23-14-10(17)3-4-11(14)18/h1-4,7,17-18H,5-6H2,(H,20,21,22).
What are the key properties of 4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid?
4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid has a molecular weight of 360.30 g/mol, XLogP of -1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2,5-dioxopyrrol-1-yl)-4-oxobutane-2-sulfonic acid is sourced from PubChem (CID 91031373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).