3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran

C21H16O3S — CID 15337395

IUPAC3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccccc3)oc3ccccc23)cc1
InChIInChI=1S/C21H16O3S/c1-25(22,23)17-13-11-15(12-14-17)20-18-9-5-6-10-19(18)24-21(20)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyJQVUHCXTJNWVEU-UHFFFAOYSA-N
MW348.42 g/mol
LogP5.17
Rot. Bonds3

About 3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran

3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran (PubChem CID 15337395) has the molecular formula C21H16O3S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran
PubChem CID15337395
Molecular FormulaC21H16O3S
Molecular Weight348.42 g/mol
Exact Mass348.08
IUPAC Name3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccccc3)oc3ccccc23)cc1
InChIInChI=1S/C21H16O3S/c1-25(22,23)17-13-11-15(12-14-17)20-18-9-5-6-10-19(18)24-21(20)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyJQVUHCXTJNWVEU-UHFFFAOYSA-N
XLogP5.17
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran?
The IUPAC name of 3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran (CID 15337395) is 3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran is CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)oc3ccccc23)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran?
The InChIKey is JQVUHCXTJNWVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3S/c1-25(22,23)17-13-11-15(12-14-17)20-18-9-5-6-10-19(18)24-21(20)16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran?
3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran has a molecular weight of 348.42 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-2-phenyl-1-benzofuran is sourced from PubChem (CID 15337395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).