5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate

C29H22FI3O3S — CID 167570560

IUPAC5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate
SMILESCCC(Cc1c(I)cc(I)c(O)c1I)C(=O)[O-].Fc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H12FS.C11H11I3O3/c19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h1-12H;4-5,15H,2-3H2,1H3,(H,16,17)/q+1;/p-1
InChIKeyFVUGMXZRSDMUQK-UHFFFAOYSA-M
MW850.27 g/mol
LogP8.40
Rot. Bonds5

About 5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate

5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate (PubChem CID 167570560) has the molecular formula C29H22FI3O3S and a molecular weight of 850.27 g/mol. Its IUPAC name is 5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate.

Molecular Properties

Compound Name5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate
PubChem CID167570560
Molecular FormulaC29H22FI3O3S
Molecular Weight850.27 g/mol
Exact Mass849.84
IUPAC Name5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate
SMILESCCC(Cc1c(I)cc(I)c(O)c1I)C(=O)[O-].Fc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H12FS.C11H11I3O3/c19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h1-12H;4-5,15H,2-3H2,1H3,(H,16,17)/q+1;/p-1
InChIKeyFVUGMXZRSDMUQK-UHFFFAOYSA-M
XLogP8.40
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.27
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-carboxy-2,6-diiodophenolate;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;4-oxo-4-(2,4,6-triiodophenoxy)butanoate;bis(5-phenyldibenzothiophen-5-ium);2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;triphenylsulfanium
CID 159685352
2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid
CID 153471623
ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate
CID 3694168
methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate
CID 171589736
2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol
CID 166037499
trimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate
CID 91697076
4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium)
CID 159093680
2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
CID 78442304
5-(3,5-diiodophenyl)dibenzothiophen-5-ium
CID 176607373
5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037510
1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate
CID 156683971
N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide
CID 169493627

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate?
The IUPAC name of 5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate (CID 167570560) is 5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate.
What is the SMILES notation for 5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate?
The canonical SMILES for 5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate is CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)[O-].Fc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate?
The InChIKey is FVUGMXZRSDMUQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12FS.C11H11I3O3/c19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h1-12H;4-5,15H,2-3H2,1H3,(H,16,17)/q+1;/p-1.
What are the key properties of 5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate?
5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate has a molecular weight of 850.27 g/mol, XLogP of 8.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate is sourced from PubChem (CID 167570560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).