[4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate

C17H16O4S — CID 155520260

IUPAC[4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1
InChIInChI=1S/C17H16O4S/c1-2-11-22(18,19)21-16-6-3-13(4-7-16)14-5-8-17-15(12-14)9-10-20-17/h3-10,12H,2,11H2,1H3
InChIKeyQNIWGXBYUSDTRA-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.22
Rot. Bonds5

About [4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate

[4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate (PubChem CID 155520260) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is [4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate
PubChem CID155520260
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name[4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1
InChIInChI=1S/C17H16O4S/c1-2-11-22(18,19)21-16-6-3-13(4-7-16)14-5-8-17-15(12-14)9-10-20-17/h3-10,12H,2,11H2,1H3
InChIKeyQNIWGXBYUSDTRA-UHFFFAOYSA-N
XLogP4.22
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate 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 [4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate?
The IUPAC name of [4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate (CID 155520260) is [4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate.
What is the SMILES notation for [4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate?
The canonical SMILES for [4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1.
What is the InChIKey of [4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate?
The InChIKey is QNIWGXBYUSDTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-2-11-22(18,19)21-16-6-3-13(4-7-16)14-5-8-17-15(12-14)9-10-20-17/h3-10,12H,2,11H2,1H3.
What are the key properties of [4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate?
[4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate has a molecular weight of 316.38 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzofuran-5-yl)phenyl] propane-1-sulfonate is sourced from PubChem (CID 155520260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).