1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid

C5H5NO8S — CID 57112573

IUPAC1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C5H5NO8S/c7-3-1-2(15(11,12)13)4(8)6(3)14-5(9)10/h1,7-8H,(H,9,10)(H,11,12,13)
InChIKeyZDZUFDHTYPRBFK-UHFFFAOYSA-N
MW239.16 g/mol
LogP-0.75
Rot. Bonds2

About 1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid

1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 57112573) has the molecular formula C5H5NO8S and a molecular weight of 239.16 g/mol. Its IUPAC name is 1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID57112573
Molecular FormulaC5H5NO8S
Molecular Weight239.16 g/mol
Exact Mass238.97
IUPAC Name1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C5H5NO8S/c7-3-1-2(15(11,12)13)4(8)6(3)14-5(9)10/h1,7-8H,(H,9,10)(H,11,12,13)
InChIKeyZDZUFDHTYPRBFK-UHFFFAOYSA-N
XLogP-0.75
TPSA146.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.16
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,2,5-Trihydroxypyrrole-3-sulfonic acid
CID 53784172
1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
2,5-dihydroxy-1H-pyrrole-3-sulfonic acid
CID 53966419
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
[3-(Disulfanyl)-2,5-dihydroxypyrrol-1-yl] propanoate
CID 53666617
(2,5-Dihydroxypyrrol-1-yl) ethanesulfonate
CID 53676802
1-Formyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53754870
(1,2,5-Trihydroxypyrrol-3-yl)methanesulfonic acid
CID 53854729
(2,5-Dihydroxypyrrol-1-yl)oxycarbonyloxy methanesulfonate
CID 53951044
2,5-Dihydroxy-1-methoxypyrrole-3-sulfonic acid
CID 53988093

Frequently Asked Questions

What is the IUPAC name of 1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 57112573) is 1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is ZDZUFDHTYPRBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO8S/c7-3-1-2(15(11,12)13)4(8)6(3)14-5(9)10/h1,7-8H,(H,9,10)(H,11,12,13).
What are the key properties of 1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid?
1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 239.16 g/mol, XLogP of -0.75, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 57112573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).