1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid

C16H22N2O8S — CID 54399383

IUPAC1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C1C=CC(=O)N1CCCCCCCCOn1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C16H22N2O8S/c19-13-7-8-14(20)17(13)9-5-3-1-2-4-6-10-26-18-15(21)11-12(16(18)22)27(23,24)25/h7-8,11,21-22H,1-6,9-10H2,(H,23,24,25)
InChIKeyVMHWLLMVPQHJPV-UHFFFAOYSA-N
MW402.43 g/mol
LogP0.84
Rot. Bonds11

About 1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 54399383) has the molecular formula C16H22N2O8S and a molecular weight of 402.43 g/mol. Its IUPAC name is 1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID54399383
Molecular FormulaC16H22N2O8S
Molecular Weight402.43 g/mol
Exact Mass402.11
IUPAC Name1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C1C=CC(=O)N1CCCCCCCCOn1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C16H22N2O8S/c19-13-7-8-14(20)17(13)9-5-3-1-2-4-6-10-26-18-15(21)11-12(16(18)22)27(23,24)25/h7-8,11,21-22H,1-6,9-10H2,(H,23,24,25)
InChIKeyVMHWLLMVPQHJPV-UHFFFAOYSA-N
XLogP0.84
TPSA146.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53640362
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53826744
1-[8-(2,5-Dihydroxypyrrol-1-yl)oxyoctyl]pyrrole-2,5-dione
CID 53838131
1-[6-(2,5-Dihydroxypyrrol-1-yl)oxyhexyl]pyrrole-2,5-dione
CID 53964846
1-[4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54244751
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
1-[1-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90866612
1-[3-(2,5-Dioxopyrrol-1-yl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91182632

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 54399383) is 1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid is O=C1C=CC(=O)N1CCCCCCCCOn1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is VMHWLLMVPQHJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O8S/c19-13-7-8-14(20)17(13)9-5-3-1-2-4-6-10-26-18-15(21)11-12(16(18)22)27(23,24)25/h7-8,11,21-22H,1-6,9-10H2,(H,23,24,25).
What are the key properties of 1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 402.43 g/mol, XLogP of 0.84, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2,5-dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54399383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).