(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate

C25H14I3O3S2+ — CID 153087547

IUPAC(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1
InChIInChI=1S/C25H14I3O3S2/c26-16-13-18(27)24(19(28)14-16)31-25(29)15-9-11-17(12-10-15)32-20-5-1-3-7-22(20)33(30)23-8-4-2-6-21(23)32/h1-14H/q+1
InChIKeyVOMREMXUNXWOLG-UHFFFAOYSA-N
MW807.23 g/mol
LogP7.30
Rot. Bonds3

About (2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate

(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate (PubChem CID 153087547) has the molecular formula C25H14I3O3S2+ and a molecular weight of 807.23 g/mol. Its IUPAC name is (2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate.

Molecular Properties

Compound Name(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate
PubChem CID153087547
Molecular FormulaC25H14I3O3S2+
Molecular Weight807.23 g/mol
Exact Mass806.75
IUPAC Name(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1
InChIInChI=1S/C25H14I3O3S2/c26-16-13-18(27)24(19(28)14-16)31-25(29)15-9-11-17(12-10-15)32-20-5-1-3-7-22(20)33(30)23-8-4-2-6-21(23)32/h1-14H/q+1
InChIKeyVOMREMXUNXWOLG-UHFFFAOYSA-N
XLogP7.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.23
LogP ≤ 57.30
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

(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
[4-(3,4-Difluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721629
[4-(2,3,4,5,6-Pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721711
Diphenyl-[4-(2,4,5-trifluorophenoxy)carbonylphenyl]sulfanium
CID 171721750
Diphenyl-[4-(3,4,5-trifluorophenoxy)carbonylphenyl]sulfanium
CID 171721883
Diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium
CID 171721890
[4-(4-Fluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721980

Frequently Asked Questions

What is the IUPAC name of (2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate?
The IUPAC name of (2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate (CID 153087547) is (2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate.
What is the SMILES notation for (2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate?
The canonical SMILES for (2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate is O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1.
What is the InChIKey of (2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate?
The InChIKey is VOMREMXUNXWOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14I3O3S2/c26-16-13-18(27)24(19(28)14-16)31-25(29)15-9-11-17(12-10-15)32-20-5-1-3-7-22(20)33(30)23-8-4-2-6-21(23)32/h1-14H/q+1.
What are the key properties of (2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate?
(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate has a molecular weight of 807.23 g/mol, XLogP of 7.30, 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-(10-oxothianthren-5-ium-5-yl)benzoate is sourced from PubChem (CID 153087547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).