(4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate

C22H18IO2S+ — CID 156684329

IUPAC(4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate
SMILESO=C(CCCI)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H18IO2S/c23-15-5-10-22(24)25-16-11-13-17(14-12-16)26-20-8-3-1-6-18(20)19-7-2-4-9-21(19)26/h1-4,6-9,11-14H,5,10,15H2/q+1
InChIKeyGIISTYQQQQQYTG-UHFFFAOYSA-N
MW473.36 g/mol
LogP6.85
Rot. Bonds5

About (4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate

(4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate (PubChem CID 156684329) has the molecular formula C22H18IO2S+ and a molecular weight of 473.36 g/mol. Its IUPAC name is (4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate.

Molecular Properties

Compound Name(4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate
PubChem CID156684329
Molecular FormulaC22H18IO2S+
Molecular Weight473.36 g/mol
Exact Mass473.01
IUPAC Name(4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate
SMILESO=C(CCCI)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H18IO2S/c23-15-5-10-22(24)25-16-11-13-17(14-12-16)26-20-8-3-1-6-18(20)19-7-2-4-9-21(19)26/h1-4,6-9,11-14H,5,10,15H2/q+1
InChIKeyGIISTYQQQQQYTG-UHFFFAOYSA-N
XLogP6.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.36
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate?
The IUPAC name of (4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate (CID 156684329) is (4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate.
What is the SMILES notation for (4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate?
The canonical SMILES for (4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate is O=C(CCCI)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of (4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate?
The InChIKey is GIISTYQQQQQYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18IO2S/c23-15-5-10-22(24)25-16-11-13-17(14-12-16)26-20-8-3-1-6-18(20)19-7-2-4-9-21(19)26/h1-4,6-9,11-14H,5,10,15H2/q+1.
What are the key properties of (4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate?
(4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate has a molecular weight of 473.36 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate is sourced from PubChem (CID 156684329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).