4-quinoxalin-2-ylbenzenesulfonic acid

C14H10N2O3S — CID 21415698

IUPAC4-quinoxalin-2-ylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2cnc3ccccc3n2)cc1
InChIInChI=1S/C14H10N2O3S/c17-20(18,19)11-7-5-10(6-8-11)14-9-15-12-3-1-2-4-13(12)16-14/h1-9H,(H,17,18,19)
InChIKeyZERVDVQOXHTEMZ-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.54
Rot. Bonds2

About 4-quinoxalin-2-ylbenzenesulfonic acid

4-quinoxalin-2-ylbenzenesulfonic acid (PubChem CID 21415698) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-quinoxalin-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-quinoxalin-2-ylbenzenesulfonic acid
PubChem CID21415698
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name4-quinoxalin-2-ylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2cnc3ccccc3n2)cc1
InChIInChI=1S/C14H10N2O3S/c17-20(18,19)11-7-5-10(6-8-11)14-9-15-12-3-1-2-4-13(12)16-14/h1-9H,(H,17,18,19)
InChIKeyZERVDVQOXHTEMZ-UHFFFAOYSA-N
XLogP2.54
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-quinoxalin-2-ylbenzenesulfonic acid?
The IUPAC name of 4-quinoxalin-2-ylbenzenesulfonic acid (CID 21415698) is 4-quinoxalin-2-ylbenzenesulfonic acid.
What is the SMILES notation for 4-quinoxalin-2-ylbenzenesulfonic acid?
The canonical SMILES for 4-quinoxalin-2-ylbenzenesulfonic acid is O=S(=O)(O)c1ccc(-c2cnc3ccccc3n2)cc1.
What is the InChIKey of 4-quinoxalin-2-ylbenzenesulfonic acid?
The InChIKey is ZERVDVQOXHTEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c17-20(18,19)11-7-5-10(6-8-11)14-9-15-12-3-1-2-4-13(12)16-14/h1-9H,(H,17,18,19).
What are the key properties of 4-quinoxalin-2-ylbenzenesulfonic acid?
4-quinoxalin-2-ylbenzenesulfonic acid has a molecular weight of 286.31 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-quinoxalin-2-ylbenzenesulfonic acid is sourced from PubChem (CID 21415698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).