5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid

C14H11FO4S — CID 87707405

IUPAC5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid
SMILESO=S(=O)(O)c1cc(-c2ccc(F)cc2)cc2c1OCC2
InChIInChI=1S/C14H11FO4S/c15-12-3-1-9(2-4-12)11-7-10-5-6-19-14(10)13(8-11)20(16,17)18/h1-4,7-8H,5-6H2,(H,16,17,18)
InChIKeyKTZCDQCNJDEHLN-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.67
Rot. Bonds2

About 5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid

5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid (PubChem CID 87707405) has the molecular formula C14H11FO4S and a molecular weight of 294.30 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid
PubChem CID87707405
Molecular FormulaC14H11FO4S
Molecular Weight294.30 g/mol
Exact Mass294.04
IUPAC Name5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid
SMILESO=S(=O)(O)c1cc(-c2ccc(F)cc2)cc2c1OCC2
InChIInChI=1S/C14H11FO4S/c15-12-3-1-9(2-4-12)11-7-10-5-6-19-14(10)13(8-11)20(16,17)18/h1-4,7-8H,5-6H2,(H,16,17,18)
InChIKeyKTZCDQCNJDEHLN-UHFFFAOYSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid?
The IUPAC name of 5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid (CID 87707405) is 5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid?
The canonical SMILES for 5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid is O=S(=O)(O)c1cc(-c2ccc(F)cc2)cc2c1OCC2.
What is the InChIKey of 5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid?
The InChIKey is KTZCDQCNJDEHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO4S/c15-12-3-1-9(2-4-12)11-7-10-5-6-19-14(10)13(8-11)20(16,17)18/h1-4,7-8H,5-6H2,(H,16,17,18).
What are the key properties of 5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid?
5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid has a molecular weight of 294.30 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid is sourced from PubChem (CID 87707405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).