2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid

C13H19NO8S — CID 123161989

IUPAC2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid
SMILESCC(=O)CCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C13H19NO8S/c1-9(15)6-4-2-3-5-7-12(17)22-14-11(16)8-10(13(14)18)23(19,20)21/h8,16,18H,2-7H2,1H3,(H,19,20,21)
InChIKeyZARNJZXWGHJHRR-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.03
Rot. Bonds9

About 2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid

2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid (PubChem CID 123161989) has the molecular formula C13H19NO8S and a molecular weight of 349.36 g/mol. Its IUPAC name is 2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid
PubChem CID123161989
Molecular FormulaC13H19NO8S
Molecular Weight349.36 g/mol
Exact Mass349.08
IUPAC Name2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid
SMILESCC(=O)CCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C13H19NO8S/c1-9(15)6-4-2-3-5-7-12(17)22-14-11(16)8-10(13(14)18)23(19,20)21/h8,16,18H,2-7H2,1H3,(H,19,20,21)
InChIKeyZARNJZXWGHJHRR-UHFFFAOYSA-N
XLogP1.03
TPSA143.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
CID 54007026
CID 54007026
1-[8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54054887
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-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
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
(2,5-Dihydroxypyrrol-1-yl) undecanoate
CID 53722683
(2,5-Dihydroxypyrrol-1-yl) octanoate
CID 53995831
(2,5-Dihydroxypyrrol-1-yl) decanoate
CID 54239220

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid?
The IUPAC name of 2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid (CID 123161989) is 2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid.
What is the SMILES notation for 2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid?
The canonical SMILES for 2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid is CC(=O)CCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid?
The InChIKey is ZARNJZXWGHJHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO8S/c1-9(15)6-4-2-3-5-7-12(17)22-14-11(16)8-10(13(14)18)23(19,20)21/h8,16,18H,2-7H2,1H3,(H,19,20,21).
What are the key properties of 2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid?
2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid has a molecular weight of 349.36 g/mol, XLogP of 1.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid is sourced from PubChem (CID 123161989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).