2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran

C20H12FIOS — CID 123827188

IUPAC2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran
SMILESFc1ccc(-c2oc3ccc(I)cc3c2Sc2ccccc2)cc1
InChIInChI=1S/C20H12FIOS/c21-14-8-6-13(7-9-14)19-20(24-16-4-2-1-3-5-16)17-12-15(22)10-11-18(17)23-19/h1-12H
InChIKeyDZMXSDZKJSQBGA-UHFFFAOYSA-N
MW446.28 g/mol
LogP6.99
Rot. Bonds3

About 2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran

2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran (PubChem CID 123827188) has the molecular formula C20H12FIOS and a molecular weight of 446.28 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran
PubChem CID123827188
Molecular FormulaC20H12FIOS
Molecular Weight446.28 g/mol
Exact Mass445.96
IUPAC Name2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran
SMILESFc1ccc(-c2oc3ccc(I)cc3c2Sc2ccccc2)cc1
InChIInChI=1S/C20H12FIOS/c21-14-8-6-13(7-9-14)19-20(24-16-4-2-1-3-5-16)17-12-15(22)10-11-18(17)23-19/h1-12H
InChIKeyDZMXSDZKJSQBGA-UHFFFAOYSA-N
XLogP6.99
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.28
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran?
The IUPAC name of 2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran (CID 123827188) is 2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran.
What is the SMILES notation for 2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran?
The canonical SMILES for 2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran is Fc1ccc(-c2oc3ccc(I)cc3c2Sc2ccccc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran?
The InChIKey is DZMXSDZKJSQBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FIOS/c21-14-8-6-13(7-9-14)19-20(24-16-4-2-1-3-5-16)17-12-15(22)10-11-18(17)23-19/h1-12H.
What are the key properties of 2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran?
2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran has a molecular weight of 446.28 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-iodo-3-phenylsulfanyl-1-benzofuran is sourced from PubChem (CID 123827188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).