2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid

C16H10ClFO6S — CID 9101421

IUPAC2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)Cc1coc2cc(OS(=O)(=O)c3ccc(Cl)cc3F)ccc12
InChIInChI=1S/C16H10ClFO6S/c17-10-1-4-15(13(18)6-10)25(21,22)24-11-2-3-12-9(5-16(19)20)8-23-14(12)7-11/h1-4,6-8H,5H2,(H,19,20)
InChIKeyFFURRENKPQBTOD-UHFFFAOYSA-N
MW384.77 g/mol
LogP3.62
Rot. Bonds5

About 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid

2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid (PubChem CID 9101421) has the molecular formula C16H10ClFO6S and a molecular weight of 384.77 g/mol. Its IUPAC name is 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid
PubChem CID9101421
Molecular FormulaC16H10ClFO6S
Molecular Weight384.77 g/mol
Exact Mass383.99
IUPAC Name2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)Cc1coc2cc(OS(=O)(=O)c3ccc(Cl)cc3F)ccc12
InChIInChI=1S/C16H10ClFO6S/c17-10-1-4-15(13(18)6-10)25(21,22)24-11-2-3-12-9(5-16(19)20)8-23-14(12)7-11/h1-4,6-8H,5H2,(H,19,20)
InChIKeyFFURRENKPQBTOD-UHFFFAOYSA-N
XLogP3.62
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.77
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic 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 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid (CID 9101421) is 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid is O=C(O)Cc1coc2cc(OS(=O)(=O)c3ccc(Cl)cc3F)ccc12.
What is the InChIKey of 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid?
The InChIKey is FFURRENKPQBTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFO6S/c17-10-1-4-15(13(18)6-10)25(21,22)24-11-2-3-12-9(5-16(19)20)8-23-14(12)7-11/h1-4,6-8H,5H2,(H,19,20).
What are the key properties of 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid?
2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid has a molecular weight of 384.77 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 9101421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).