3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid

C11H9NO7S — CID 91564706

IUPAC3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid
SMILESO=C(On1c(O)ccc1O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C11H9NO7S/c13-9-4-5-10(14)12(9)19-11(15)7-2-1-3-8(6-7)20(16,17)18/h1-6,13-14H,(H,16,17,18)
InChIKeyBCESPJDAQFVRDI-UHFFFAOYSA-N
MW299.26 g/mol
LogP0.41
Rot. Bonds3

About 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid

3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid (PubChem CID 91564706) has the molecular formula C11H9NO7S and a molecular weight of 299.26 g/mol. Its IUPAC name is 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid
PubChem CID91564706
Molecular FormulaC11H9NO7S
Molecular Weight299.26 g/mol
Exact Mass299.01
IUPAC Name3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid
SMILESO=C(On1c(O)ccc1O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C11H9NO7S/c13-9-4-5-10(14)12(9)19-11(15)7-2-1-3-8(6-7)20(16,17)18/h1-6,13-14H,(H,16,17,18)
InChIKeyBCESPJDAQFVRDI-UHFFFAOYSA-N
XLogP0.41
TPSA126.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid?
The IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid (CID 91564706) is 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid?
The canonical SMILES for 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid is O=C(On1c(O)ccc1O)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid?
The InChIKey is BCESPJDAQFVRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO7S/c13-9-4-5-10(14)12(9)19-11(15)7-2-1-3-8(6-7)20(16,17)18/h1-6,13-14H,(H,16,17,18).
What are the key properties of 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid?
3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid has a molecular weight of 299.26 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 91564706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).