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

C14H16N2O9S — CID 91361208

IUPAC1-[4-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESCCC(CCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)N1C(=O)C=CC1=O
InChIInChI=1S/C14H16N2O9S/c1-2-8(15-10(17)4-5-11(15)18)3-6-13(20)25-16-12(19)7-9(14(16)21)26(22,23)24/h4-5,7-8,19,21H,2-3,6H2,1H3,(H,22,23,24)
InChIKeyUNKCFKLTQMQCIQ-UHFFFAOYSA-N
MW388.35 g/mol
LogP-0.41
Rot. Bonds7

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

1-[4-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 91361208) has the molecular formula C14H16N2O9S and a molecular weight of 388.35 g/mol. Its IUPAC name is 1-[4-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID91361208
Molecular FormulaC14H16N2O9S
Molecular Weight388.35 g/mol
Exact Mass388.06
IUPAC Name1-[4-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESCCC(CCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)N1C(=O)C=CC1=O
InChIInChI=1S/C14H16N2O9S/c1-2-8(15-10(17)4-5-11(15)18)3-6-13(20)25-16-12(19)7-9(14(16)21)26(22,23)24/h4-5,7-8,19,21H,2-3,6H2,1H3,(H,22,23,24)
InChIKeyUNKCFKLTQMQCIQ-UHFFFAOYSA-N
XLogP-0.41
TPSA163.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 5-0.41
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
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53894363
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
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53640362
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)hexanoate
CID 53866411
1-[4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54244751
1-[8-(2,5-Dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54399383
1-[4-(2,5-Dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57051631
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57323042
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate
CID 90686837
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)hexanoate
CID 90703227

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 91361208) is 1-[4-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[4-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[4-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is CCC(CCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[4-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is UNKCFKLTQMQCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O9S/c1-2-8(15-10(17)4-5-11(15)18)3-6-13(20)25-16-12(19)7-9(14(16)21)26(22,23)24/h4-5,7-8,19,21H,2-3,6H2,1H3,(H,22,23,24).
What are the key properties of 1-[4-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[4-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 388.35 g/mol, XLogP of -0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 91361208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).