2-oxo-3H-1-benzofuran-3-sulfonic acid

C8H6O5S — CID 139748470

IUPAC2-oxo-3H-1-benzofuran-3-sulfonic acid
SMILESO=C1Oc2ccccc2C1S(=O)(=O)O
InChIInChI=1S/C8H6O5S/c9-8-7(14(10,11)12)5-3-1-2-4-6(5)13-8/h1-4,7H,(H,10,11,12)
InChIKeyRSYIDTSXMAITAV-UHFFFAOYSA-N
MW214.20 g/mol
LogP0.53
Rot. Bonds1

About 2-oxo-3H-1-benzofuran-3-sulfonic acid

2-oxo-3H-1-benzofuran-3-sulfonic acid (PubChem CID 139748470) has the molecular formula C8H6O5S and a molecular weight of 214.20 g/mol. Its IUPAC name is 2-oxo-3H-1-benzofuran-3-sulfonic acid.

Molecular Properties

Compound Name2-oxo-3H-1-benzofuran-3-sulfonic acid
PubChem CID139748470
Molecular FormulaC8H6O5S
Molecular Weight214.20 g/mol
Exact Mass213.99
IUPAC Name2-oxo-3H-1-benzofuran-3-sulfonic acid
SMILESO=C1Oc2ccccc2C1S(=O)(=O)O
InChIInChI=1S/C8H6O5S/c9-8-7(14(10,11)12)5-3-1-2-4-6(5)13-8/h1-4,7H,(H,10,11,12)
InChIKeyRSYIDTSXMAITAV-UHFFFAOYSA-N
XLogP0.53
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3H-1-benzofuran-3-sulfonic acid?
The IUPAC name of 2-oxo-3H-1-benzofuran-3-sulfonic acid (CID 139748470) is 2-oxo-3H-1-benzofuran-3-sulfonic acid.
What is the SMILES notation for 2-oxo-3H-1-benzofuran-3-sulfonic acid?
The canonical SMILES for 2-oxo-3H-1-benzofuran-3-sulfonic acid is O=C1Oc2ccccc2C1S(=O)(=O)O.
What is the InChIKey of 2-oxo-3H-1-benzofuran-3-sulfonic acid?
The InChIKey is RSYIDTSXMAITAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5S/c9-8-7(14(10,11)12)5-3-1-2-4-6(5)13-8/h1-4,7H,(H,10,11,12).
What are the key properties of 2-oxo-3H-1-benzofuran-3-sulfonic acid?
2-oxo-3H-1-benzofuran-3-sulfonic acid has a molecular weight of 214.20 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3H-1-benzofuran-3-sulfonic acid is sourced from PubChem (CID 139748470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).