5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid

C15H18O4S — CID 107753157

IUPAC5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid
SMILESCCCCCS(=O)Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C15H18O4S/c1-2-3-4-7-20(18)10-11-5-6-13-12(8-11)9-14(19-13)15(16)17/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,17)
InChIKeyAXQRAUYDXIVRIC-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.57
Rot. Bonds7

About 5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid

5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 107753157) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID107753157
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid
SMILESCCCCCS(=O)Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C15H18O4S/c1-2-3-4-7-20(18)10-11-5-6-13-12(8-11)9-14(19-13)15(16)17/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,17)
InChIKeyAXQRAUYDXIVRIC-UHFFFAOYSA-N
XLogP3.57
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid
CID 65295655
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
CID 65293801
5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid
CID 70101078
5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid
CID 120690836
5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690744
5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103239119
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293419
1-(5-propyl-1-benzofuran-2-yl)ethanone
CID 65428226
5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293754

Frequently Asked Questions

What is the IUPAC name of 5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid (CID 107753157) is 5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid is CCCCCS(=O)Cc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is AXQRAUYDXIVRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-2-3-4-7-20(18)10-11-5-6-13-12(8-11)9-14(19-13)15(16)17/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,17).
What are the key properties of 5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid?
5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 294.37 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 107753157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).