2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid

C17H13BrO6S — CID 70662602

IUPAC2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(C(=O)O)cc3oc(CBr)cc23)cc1
InChIInChI=1S/C17H13BrO6S/c1-25(21,22)13-4-2-11(3-5-13)23-15-6-10(17(19)20)7-16-14(15)8-12(9-18)24-16/h2-8H,9H2,1H3,(H,19,20)
InChIKeyICQBVIOPHHNQEQ-UHFFFAOYSA-N
MW425.26 g/mol
LogP4.22
Rot. Bonds5

About 2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid

2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid (PubChem CID 70662602) has the molecular formula C17H13BrO6S and a molecular weight of 425.26 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid
PubChem CID70662602
Molecular FormulaC17H13BrO6S
Molecular Weight425.26 g/mol
Exact Mass423.96
IUPAC Name2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(C(=O)O)cc3oc(CBr)cc23)cc1
InChIInChI=1S/C17H13BrO6S/c1-25(21,22)13-4-2-11(3-5-13)23-15-6-10(17(19)20)7-16-14(15)8-12(9-18)24-16/h2-8H,9H2,1H3,(H,19,20)
InChIKeyICQBVIOPHHNQEQ-UHFFFAOYSA-N
XLogP4.22
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid (CID 70662602) is 2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid is CS(=O)(=O)c1ccc(Oc2cc(C(=O)O)cc3oc(CBr)cc23)cc1.
What is the InChIKey of 2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid?
The InChIKey is ICQBVIOPHHNQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO6S/c1-25(21,22)13-4-2-11(3-5-13)23-15-6-10(17(19)20)7-16-14(15)8-12(9-18)24-16/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid?
2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid has a molecular weight of 425.26 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 70662602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).