1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid

C15H10N2O9S — CID 54323782

IUPAC1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid
SMILESO=C(ON1C(=O)C=C(S(=O)(=O)O)C1=O)c1cccc(-n2c(O)ccc2O)c1
InChIInChI=1S/C15H10N2O9S/c18-11-4-5-12(19)16(11)9-3-1-2-8(6-9)15(22)26-17-13(20)7-10(14(17)21)27(23,24)25/h1-7,18-19H,(H,23,24,25)
InChIKeyMSODAMAQINWNST-UHFFFAOYSA-N
MW394.32 g/mol
LogP0.10
Rot. Bonds4

About 1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid

1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid (PubChem CID 54323782) has the molecular formula C15H10N2O9S and a molecular weight of 394.32 g/mol. Its IUPAC name is 1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid
PubChem CID54323782
Molecular FormulaC15H10N2O9S
Molecular Weight394.32 g/mol
Exact Mass394.01
IUPAC Name1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid
SMILESO=C(ON1C(=O)C=C(S(=O)(=O)O)C1=O)c1cccc(-n2c(O)ccc2O)c1
InChIInChI=1S/C15H10N2O9S/c18-11-4-5-12(19)16(11)9-3-1-2-8(6-9)15(22)26-17-13(20)7-10(14(17)21)27(23,24)25/h1-7,18-19H,(H,23,24,25)
InChIKeyMSODAMAQINWNST-UHFFFAOYSA-N
XLogP0.10
TPSA163.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 50.10
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid?
The IUPAC name of 1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid (CID 54323782) is 1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid?
The canonical SMILES for 1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid is O=C(ON1C(=O)C=C(S(=O)(=O)O)C1=O)c1cccc(-n2c(O)ccc2O)c1.
What is the InChIKey of 1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid?
The InChIKey is MSODAMAQINWNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O9S/c18-11-4-5-12(19)16(11)9-3-1-2-8(6-9)15(22)26-17-13(20)7-10(14(17)21)27(23,24)25/h1-7,18-19H,(H,23,24,25).
What are the key properties of 1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid?
1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid has a molecular weight of 394.32 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid is sourced from PubChem (CID 54323782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).