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

C16H9ClFO6S- — CID 9101420

IUPAC2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetate
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)/p-1
InChIKeyFFURRENKPQBTOD-UHFFFAOYSA-M
MW383.76 g/mol
LogP2.29
Rot. Bonds5

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

2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetate (PubChem CID 9101420) has the molecular formula C16H9ClFO6S- and a molecular weight of 383.76 g/mol. Its IUPAC name is 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Name2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetate
PubChem CID9101420
Molecular FormulaC16H9ClFO6S-
Molecular Weight383.76 g/mol
Exact Mass382.98
IUPAC Name2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetate
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)/p-1
InChIKeyFFURRENKPQBTOD-UHFFFAOYSA-M
XLogP2.29
TPSA96.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetate?
The IUPAC name of 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetate (CID 9101420) is 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetate.
What is the SMILES notation for 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetate?
The canonical SMILES for 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetate 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]acetate?
The InChIKey is FFURRENKPQBTOD-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetate?
2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetate has a molecular weight of 383.76 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chloro-2-fluorophenyl)sulfonyloxy-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 9101420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).