(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate

C25H14I3O2S2+ — CID 146750119

IUPAC(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C25H14I3O2S2/c26-16-13-18(27)24(19(28)14-16)30-25(29)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)31-21-6-2-4-8-23(21)32/h1-14H/q+1
InChIKeyRNAYSHOUKZNUIV-UHFFFAOYSA-N
MW791.23 g/mol
LogP8.28
Rot. Bonds3

About (2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate

(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate (PubChem CID 146750119) has the molecular formula C25H14I3O2S2+ and a molecular weight of 791.23 g/mol. Its IUPAC name is (2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate
PubChem CID146750119
Molecular FormulaC25H14I3O2S2+
Molecular Weight791.23 g/mol
Exact Mass790.76
IUPAC Name(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C25H14I3O2S2/c26-16-13-18(27)24(19(28)14-16)30-25(29)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)31-21-6-2-4-8-23(21)32/h1-14H/q+1
InChIKeyRNAYSHOUKZNUIV-UHFFFAOYSA-N
XLogP8.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.23
LogP ≤ 58.28
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Phenyl 2-(benzoylthio)benzoate
CID 134328249
[4-(3,5-Difluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821699
[4-(4-Fluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821720
[4-(2,4-Difluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821734
(4-Fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
CID 147981350
Bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 148863559
[4-(3-Fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium
CID 152844633
Bis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
CID 153464105
[4-(3-Fluoro-2-iodobenzoyl)oxyphenyl]-diphenylsulfanium
CID 153464159
(4-Fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464204
Phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
CID 164746505
2,2,2-Trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate
CID 164747240

Frequently Asked Questions

What is the IUPAC name of (2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate?
The IUPAC name of (2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate (CID 146750119) is (2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate.
What is the SMILES notation for (2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate?
The canonical SMILES for (2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate is O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of (2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate?
The InChIKey is RNAYSHOUKZNUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14I3O2S2/c26-16-13-18(27)24(19(28)14-16)30-25(29)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)31-21-6-2-4-8-23(21)32/h1-14H/q+1.
What are the key properties of (2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate?
(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate has a molecular weight of 791.23 g/mol, XLogP of 8.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate is sourced from PubChem (CID 146750119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).