1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

C12H12N2O14S2 — CID 91338983

About 1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 91338983) has the molecular formula C12H12N2O14S2 and a molecular weight of 472.36 g/mol. Its IUPAC name is 1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
• PubChem CID: 91338983
• Molecular Formula: C12H12N2O14S2
• Molecular Weight: 472.36 g/mol
• Exact Mass: 471.97
• IUPAC Name: 1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
• SMILES: O=C(CCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)On1c(O)cc(S(=O)(=O)O)c1O
• InChI: InChI=1S/C12H12N2O14S2/c15-7-3-5(29(21,22)23)11(19)13(7)27-9(17)1-2-10(18)28-14-8(16)4-6(12(14)20)30(24,25)26/h3-4,15-16,19-20H,1-2H2,(H,21,22,23)(H,24,25,26)
• InChIKey: VECJVQREBHUKHN-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 252.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	472.36
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The IUPAC name of 1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 91338983) is 1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

What is the SMILES notation for 1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The canonical SMILES for 1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(CCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)On1c(O)cc(S(=O)(=O)O)c1O.

What is the InChIKey of 1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The InChIKey is VECJVQREBHUKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O14S2/c15-7-3-5(29(21,22)23)11(19)13(7)27-9(17)1-2-10(18)28-14-8(16)4-6(12(14)20)30(24,25)26/h3-4,15-16,19-20H,1-2H2,(H,21,22,23)(H,24,25,26).

What are the key properties of 1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 472.36 g/mol, XLogP of -2.00, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 91338983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).