2-(4-fluorophenyl)-5-iodo-3-propan-2-ylsulfinyl-1-benzofuran

C17H14FIO2S — CID 90770608

IUPAC2-(4-fluorophenyl)-5-iodo-3-propan-2-ylsulfinyl-1-benzofuran
SMILESCC(C)S(=O)c1c(-c2ccc(F)cc2)oc2ccc(I)cc12
InChIInChI=1S/C17H14FIO2S/c1-10(2)22(20)17-14-9-13(19)7-8-15(14)21-16(17)11-3-5-12(18)6-4-11/h3-10H,1-2H3
InChIKeyHZNVHFITROAFEW-UHFFFAOYSA-N
MW428.27 g/mol
LogP5.36
Rot. Bonds3

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

2-(4-fluorophenyl)-5-iodo-3-propan-2-ylsulfinyl-1-benzofuran (PubChem CID 90770608) has the molecular formula C17H14FIO2S and a molecular weight of 428.27 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-iodo-3-propan-2-ylsulfinyl-1-benzofuran.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-iodo-3-propan-2-ylsulfinyl-1-benzofuran
PubChem CID90770608
Molecular FormulaC17H14FIO2S
Molecular Weight428.27 g/mol
Exact Mass427.97
IUPAC Name2-(4-fluorophenyl)-5-iodo-3-propan-2-ylsulfinyl-1-benzofuran
SMILESCC(C)S(=O)c1c(-c2ccc(F)cc2)oc2ccc(I)cc12
InChIInChI=1S/C17H14FIO2S/c1-10(2)22(20)17-14-9-13(19)7-8-15(14)21-16(17)11-3-5-12(18)6-4-11/h3-10H,1-2H3
InChIKeyHZNVHFITROAFEW-UHFFFAOYSA-N
XLogP5.36
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.27
LogP ≤ 55.36
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-propan-2-ylsulfinyl-1-benzofuran?
The IUPAC name of 2-(4-fluorophenyl)-5-iodo-3-propan-2-ylsulfinyl-1-benzofuran (CID 90770608) is 2-(4-fluorophenyl)-5-iodo-3-propan-2-ylsulfinyl-1-benzofuran.
What is the SMILES notation for 2-(4-fluorophenyl)-5-iodo-3-propan-2-ylsulfinyl-1-benzofuran?
The canonical SMILES for 2-(4-fluorophenyl)-5-iodo-3-propan-2-ylsulfinyl-1-benzofuran is CC(C)S(=O)c1c(-c2ccc(F)cc2)oc2ccc(I)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-iodo-3-propan-2-ylsulfinyl-1-benzofuran?
The InChIKey is HZNVHFITROAFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FIO2S/c1-10(2)22(20)17-14-9-13(19)7-8-15(14)21-16(17)11-3-5-12(18)6-4-11/h3-10H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-5-iodo-3-propan-2-ylsulfinyl-1-benzofuran?
2-(4-fluorophenyl)-5-iodo-3-propan-2-ylsulfinyl-1-benzofuran has a molecular weight of 428.27 g/mol, XLogP of 5.36, 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-propan-2-ylsulfinyl-1-benzofuran is sourced from PubChem (CID 90770608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).