methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate

C11H12N2O13S2 — CID 91054532

About methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate

methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate (PubChem CID 91054532) has the molecular formula C11H12N2O13S2 and a molecular weight of 444.35 g/mol. Its IUPAC name is methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate.

Molecular Properties

• Compound Name: methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate
• PubChem CID: 91054532
• Molecular Formula: C11H12N2O13S2
• Molecular Weight: 444.35 g/mol
• Exact Mass: 443.98
• IUPAC Name: methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate
• SMILES: COOOSc1cc(O)n(OC(=O)On2c(O)cc(S(=O)(=O)OC)c2O)c1O
• InChI: InChI=1S/C11H12N2O13S2/c1-21-25-26-27-5-3-7(14)12(9(5)16)23-11(18)24-13-8(15)4-6(10(13)17)28(19,20)22-2/h3-4,14-17H,1-2H3
• InChIKey: VSDANUUHRHCPEZ-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 197.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.35
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate?

The IUPAC name of methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate (CID 91054532) is methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate.

What is the SMILES notation for methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate?

The canonical SMILES for methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate is COOOSc1cc(O)n(OC(=O)On2c(O)cc(S(=O)(=O)OC)c2O)c1O.

What is the InChIKey of methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate?

The InChIKey is VSDANUUHRHCPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O13S2/c1-21-25-26-27-5-3-7(14)12(9(5)16)23-11(18)24-13-8(15)4-6(10(13)17)28(19,20)22-2/h3-4,14-17H,1-2H3.

What are the key properties of methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate?

methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate has a molecular weight of 444.35 g/mol, XLogP of -0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate is sourced from PubChem (CID 91054532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).