2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran

C21H15FO2S — CID 90726266

IUPAC2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran
SMILESCS(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C21H15FO2S/c1-25(23)21-18-13-16(14-5-3-2-4-6-14)9-12-19(18)24-20(21)15-7-10-17(22)11-8-15/h2-13H,1H3
InChIKeySTRHHTYBBGHRKE-UHFFFAOYSA-N
MW350.41 g/mol
LogP5.64
Rot. Bonds3

About 2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran

2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran (PubChem CID 90726266) has the molecular formula C21H15FO2S and a molecular weight of 350.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran
PubChem CID90726266
Molecular FormulaC21H15FO2S
Molecular Weight350.41 g/mol
Exact Mass350.08
IUPAC Name2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran
SMILESCS(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C21H15FO2S/c1-25(23)21-18-13-16(14-5-3-2-4-6-14)9-12-19(18)24-20(21)15-7-10-17(22)11-8-15/h2-13H,1H3
InChIKeySTRHHTYBBGHRKE-UHFFFAOYSA-N
XLogP5.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran?
The IUPAC name of 2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran (CID 90726266) is 2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran.
What is the SMILES notation for 2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran?
The canonical SMILES for 2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran is CS(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccccc3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran?
The InChIKey is STRHHTYBBGHRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FO2S/c1-25(23)21-18-13-16(14-5-3-2-4-6-14)9-12-19(18)24-20(21)15-7-10-17(22)11-8-15/h2-13H,1H3.
What are the key properties of 2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran?
2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran has a molecular weight of 350.41 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-methylsulfinyl-5-phenyl-1-benzofuran is sourced from PubChem (CID 90726266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).