4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid

C11H7NO8S — CID 121222789

IUPAC4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid
SMILESO=C(O)c1noc(C(=O)O)c1-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H7NO8S/c13-10(14)8-7(9(11(15)16)20-12-8)5-1-3-6(4-2-5)21(17,18)19/h1-4H,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyGUVQVBHMNYEFOC-UHFFFAOYSA-N
MW313.24 g/mol
LogP0.98
Rot. Bonds4

About 4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid

4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid (PubChem CID 121222789) has the molecular formula C11H7NO8S and a molecular weight of 313.24 g/mol. Its IUPAC name is 4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid
PubChem CID121222789
Molecular FormulaC11H7NO8S
Molecular Weight313.24 g/mol
Exact Mass312.99
IUPAC Name4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid
SMILESO=C(O)c1noc(C(=O)O)c1-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H7NO8S/c13-10(14)8-7(9(11(15)16)20-12-8)5-1-3-6(4-2-5)21(17,18)19/h1-4H,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyGUVQVBHMNYEFOC-UHFFFAOYSA-N
XLogP0.98
TPSA155.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 50.98
H-Bond Donors ≤ 53
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 4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid?
The IUPAC name of 4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid (CID 121222789) is 4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid?
The canonical SMILES for 4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid is O=C(O)c1noc(C(=O)O)c1-c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid?
The InChIKey is GUVQVBHMNYEFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO8S/c13-10(14)8-7(9(11(15)16)20-12-8)5-1-3-6(4-2-5)21(17,18)19/h1-4H,(H,13,14)(H,15,16)(H,17,18,19).
What are the key properties of 4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid?
4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid has a molecular weight of 313.24 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfophenyl)-1,2-oxazole-3,5-dicarboxylic acid is sourced from PubChem (CID 121222789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).