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

C17H20N2O9S — CID 54244751

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

1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 54244751) has the molecular formula C17H20N2O9S and a molecular weight of 428.42 g/mol. Its IUPAC name is 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
• PubChem CID: 54244751
• Molecular Formula: C17H20N2O9S
• Molecular Weight: 428.42 g/mol
• Exact Mass: 428.09
• IUPAC Name: 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
• SMILES: O=C(On1c(O)cc(S(=O)(=O)O)c1O)C1CCC(CCN2C(=O)C=CC2=O)CC1
• InChI: InChI=1S/C17H20N2O9S/c20-13-5-6-14(21)18(13)8-7-10-1-3-11(4-2-10)17(24)28-19-15(22)9-12(16(19)23)29(25,26)27/h5-6,9-11,22-23H,1-4,7-8H2,(H,25,26,27)
• InChIKey: QSLPBQDCJNSNMR-UHFFFAOYSA-N
• XLogP: 0.22
• TPSA: 163.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.42
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The IUPAC name of 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 54244751) is 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

What is the SMILES notation for 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The canonical SMILES for 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(On1c(O)cc(S(=O)(=O)O)c1O)C1CCC(CCN2C(=O)C=CC2=O)CC1.

What is the InChIKey of 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The InChIKey is QSLPBQDCJNSNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O9S/c20-13-5-6-14(21)18(13)8-7-10-1-3-11(4-2-10)17(24)28-19-15(22)9-12(16(19)23)29(25,26)27/h5-6,9-11,22-23H,1-4,7-8H2,(H,25,26,27).

What are the key properties of 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 428.42 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54244751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).