4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid

C13H14O6S — CID 142499875

IUPAC4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid
SMILESCS(=O)(=O)CCCOc1cccc2oc(C(=O)O)cc12
InChIInChI=1S/C13H14O6S/c1-20(16,17)7-3-6-18-10-4-2-5-11-9(10)8-12(19-11)13(14)15/h2,4-5,8H,3,6-7H2,1H3,(H,14,15)
InChIKeyWPFDJUZUGBICEE-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.94
Rot. Bonds6

About 4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid

4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid (PubChem CID 142499875) has the molecular formula C13H14O6S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid
PubChem CID142499875
Molecular FormulaC13H14O6S
Molecular Weight298.32 g/mol
Exact Mass298.05
IUPAC Name4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid
SMILESCS(=O)(=O)CCCOc1cccc2oc(C(=O)O)cc12
InChIInChI=1S/C13H14O6S/c1-20(16,17)7-3-6-18-10-4-2-5-11-9(10)8-12(19-11)13(14)15/h2,4-5,8H,3,6-7H2,1H3,(H,14,15)
InChIKeyWPFDJUZUGBICEE-UHFFFAOYSA-N
XLogP1.94
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid (CID 142499875) is 4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid is CS(=O)(=O)CCCOc1cccc2oc(C(=O)O)cc12.
What is the InChIKey of 4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid?
The InChIKey is WPFDJUZUGBICEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6S/c1-20(16,17)7-3-6-18-10-4-2-5-11-9(10)8-12(19-11)13(14)15/h2,4-5,8H,3,6-7H2,1H3,(H,14,15).
What are the key properties of 4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid?
4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 142499875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).