2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran

C17H14ClIO2S — CID 139080415

IUPAC2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran
SMILESCC[S@@](=O)c1c(-c2ccc(Cl)cc2)oc2c(C)cc(I)cc12
InChIInChI=1S/C17H14ClIO2S/c1-3-22(20)17-14-9-13(19)8-10(2)15(14)21-16(17)11-4-6-12(18)7-5-11/h4-9H,3H2,1-2H3/t22-/m1/s1
InChIKeyZCXVNESBOLTQLZ-JOCHJYFZSA-N
MW444.72 g/mol
LogP5.79
Rot. Bonds3

About 2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran

2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran (PubChem CID 139080415) has the molecular formula C17H14ClIO2S and a molecular weight of 444.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran
PubChem CID139080415
Molecular FormulaC17H14ClIO2S
Molecular Weight444.72 g/mol
Exact Mass443.94
IUPAC Name2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran
SMILESCC[S@@](=O)c1c(-c2ccc(Cl)cc2)oc2c(C)cc(I)cc12
InChIInChI=1S/C17H14ClIO2S/c1-3-22(20)17-14-9-13(19)8-10(2)15(14)21-16(17)11-4-6-12(18)7-5-11/h4-9H,3H2,1-2H3/t22-/m1/s1
InChIKeyZCXVNESBOLTQLZ-JOCHJYFZSA-N
XLogP5.79
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.72
LogP ≤ 55.79
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-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran?
The IUPAC name of 2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran (CID 139080415) is 2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran?
The canonical SMILES for 2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran is CC[S@@](=O)c1c(-c2ccc(Cl)cc2)oc2c(C)cc(I)cc12.
What is the InChIKey of 2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran?
The InChIKey is ZCXVNESBOLTQLZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C17H14ClIO2S/c1-3-22(20)17-14-9-13(19)8-10(2)15(14)21-16(17)11-4-6-12(18)7-5-11/h4-9H,3H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran?
2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran has a molecular weight of 444.72 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran is sourced from PubChem (CID 139080415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).