2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid

C17H14O5S — CID 21447369

IUPAC2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2coc3c(CC(=O)O)cccc23)cc1
InChIInChI=1S/C17H14O5S/c1-23(20,21)13-7-5-11(6-8-13)15-10-22-17-12(9-16(18)19)3-2-4-14(15)17/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyUDTXYFWQKPAOEI-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.13
Rot. Bonds4

About 2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid

2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid (PubChem CID 21447369) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid
PubChem CID21447369
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2coc3c(CC(=O)O)cccc23)cc1
InChIInChI=1S/C17H14O5S/c1-23(20,21)13-7-5-11(6-8-13)15-10-22-17-12(9-16(18)19)3-2-4-14(15)17/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyUDTXYFWQKPAOEI-UHFFFAOYSA-N
XLogP3.13
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid?
The IUPAC name of 2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid (CID 21447369) is 2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid?
The canonical SMILES for 2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid is CS(=O)(=O)c1ccc(-c2coc3c(CC(=O)O)cccc23)cc1.
What is the InChIKey of 2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid?
The InChIKey is UDTXYFWQKPAOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c1-23(20,21)13-7-5-11(6-8-13)15-10-22-17-12(9-16(18)19)3-2-4-14(15)17/h2-8,10H,9H2,1H3,(H,18,19).
What are the key properties of 2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid?
2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid has a molecular weight of 330.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid is sourced from PubChem (CID 21447369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).