3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran

C₁₇H₁₄FIO₂S — CID 123632211

About 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran

3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran (PubChem CID 123632211) has the molecular formula C₁₇H₁₄FIO₂S and a molecular weight of 428.27 g/mol. Its IUPAC name is 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran.

Molecular Properties

• Compound Name: 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran
• PubChem CID: 123632211
• Molecular Formula: C₁₇H₁₄FIO₂S
• Molecular Weight: 428.27 g/mol
• Exact Mass: 427.97
• IUPAC Name: 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran
• SMILES: CCS(=O)c1c(-c2cccc(F)c2)oc2c(C)cc(I)cc12
• InChI: InChI=1S/C17H14FIO2S/c1-3-22(20)17-14-9-13(19)7-10(2)15(14)21-16(17)11-5-4-6-12(18)8-11/h4-9H,3H2,1-2H3
• InChIKey: UOVJIBSLETWBJZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 30.21 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.27
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran?

The IUPAC name of 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran (CID 123632211) is 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran.

What is the SMILES notation for 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran?

The canonical SMILES for 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran is CCS(=O)c1c(-c2cccc(F)c2)oc2c(C)cc(I)cc12.

What is the InChIKey of 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran?

The InChIKey is UOVJIBSLETWBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FIO2S/c1-3-22(20)17-14-9-13(19)7-10(2)15(14)21-16(17)11-5-4-6-12(18)8-11/h4-9H,3H2,1-2H3.

What are the key properties of 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran?

3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran has a molecular weight of 428.27 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran is sourced from PubChem (CID 123632211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123632211 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.