5-(furan-2-carbonyl)imidazole-1-sulfonic acid

C8H6N2O5S — CID 22598404

IUPAC5-(furan-2-carbonyl)imidazole-1-sulfonic acid
SMILESO=C(c1ccco1)c1cncn1S(=O)(=O)O
InChIInChI=1S/C8H6N2O5S/c11-8(7-2-1-3-15-7)6-4-9-5-10(6)16(12,13)14/h1-5H,(H,12,13,14)
InChIKeyZDAKPEBQCHBAPO-UHFFFAOYSA-N
MW242.21 g/mol
LogP0.36
Rot. Bonds3

About 5-(furan-2-carbonyl)imidazole-1-sulfonic acid

5-(furan-2-carbonyl)imidazole-1-sulfonic acid (PubChem CID 22598404) has the molecular formula C8H6N2O5S and a molecular weight of 242.21 g/mol. Its IUPAC name is 5-(furan-2-carbonyl)imidazole-1-sulfonic acid.

Molecular Properties

Compound Name5-(furan-2-carbonyl)imidazole-1-sulfonic acid
PubChem CID22598404
Molecular FormulaC8H6N2O5S
Molecular Weight242.21 g/mol
Exact Mass242.00
IUPAC Name5-(furan-2-carbonyl)imidazole-1-sulfonic acid
SMILESO=C(c1ccco1)c1cncn1S(=O)(=O)O
InChIInChI=1S/C8H6N2O5S/c11-8(7-2-1-3-15-7)6-4-9-5-10(6)16(12,13)14/h1-5H,(H,12,13,14)
InChIKeyZDAKPEBQCHBAPO-UHFFFAOYSA-N
XLogP0.36
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-carbonyl)imidazole-1-sulfonic acid?
The IUPAC name of 5-(furan-2-carbonyl)imidazole-1-sulfonic acid (CID 22598404) is 5-(furan-2-carbonyl)imidazole-1-sulfonic acid.
What is the SMILES notation for 5-(furan-2-carbonyl)imidazole-1-sulfonic acid?
The canonical SMILES for 5-(furan-2-carbonyl)imidazole-1-sulfonic acid is O=C(c1ccco1)c1cncn1S(=O)(=O)O.
What is the InChIKey of 5-(furan-2-carbonyl)imidazole-1-sulfonic acid?
The InChIKey is ZDAKPEBQCHBAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O5S/c11-8(7-2-1-3-15-7)6-4-9-5-10(6)16(12,13)14/h1-5H,(H,12,13,14).
What are the key properties of 5-(furan-2-carbonyl)imidazole-1-sulfonic acid?
5-(furan-2-carbonyl)imidazole-1-sulfonic acid has a molecular weight of 242.21 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-carbonyl)imidazole-1-sulfonic acid is sourced from PubChem (CID 22598404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).