[4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate

C26H16I3O2S+ — CID 153464107

IUPAC[4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate
SMILESO=C(Oc1ccc([S+]2c3ccccc3Cc3ccccc32)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C26H16I3O2S/c27-20-13-14-21(28)25(29)24(20)26(30)31-18-9-11-19(12-10-18)32-22-7-3-1-5-16(22)15-17-6-2-4-8-23(17)32/h1-14H,15H2/q+1
InChIKeyMRIOFAWQUHOPTE-UHFFFAOYSA-N
MW773.19 g/mol
LogP7.72
Rot. Bonds3

About [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate

[4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate (PubChem CID 153464107) has the molecular formula C26H16I3O2S+ and a molecular weight of 773.19 g/mol. Its IUPAC name is [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name[4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate
PubChem CID153464107
Molecular FormulaC26H16I3O2S+
Molecular Weight773.19 g/mol
Exact Mass772.80
IUPAC Name[4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate
SMILESO=C(Oc1ccc([S+]2c3ccccc3Cc3ccccc32)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C26H16I3O2S/c27-20-13-14-21(28)25(29)24(20)26(30)31-18-9-11-19(12-10-18)32-22-7-3-1-5-16(22)15-17-6-2-4-8-23(17)32/h1-14H,15H2/q+1
InChIKeyMRIOFAWQUHOPTE-UHFFFAOYSA-N
XLogP7.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.19
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
4-[(4-{[4-(Tert-butyl)benzoyl]oxy}phenyl)sulfanyl]phenyl 4-(tert-butyl)benzenecarboxylate
CID 4293205
2-Acetoxy-thioxanthone
CID 68559416
2-(Benzyloxy)-9H-thioxanthen-9-one
CID 71356248
Phenyl 2-(benzoylthio)benzoate
CID 134328249
2,2,3,3,4,4,4-Heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium
CID 23034940
[4-(3,5-Difluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821699
[4-(4-Fluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821720
[4-(2,3,4,5,6-Pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821721
Diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium
CID 140821728
[4-(2,4-Difluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821734
2-[Fluoro(diphenyl)-lambda4-sulfanyl]xanthen-9-one
CID 141072662

Frequently Asked Questions

What is the IUPAC name of [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate?
The IUPAC name of [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate (CID 153464107) is [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate.
What is the SMILES notation for [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate?
The canonical SMILES for [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate is O=C(Oc1ccc([S+]2c3ccccc3Cc3ccccc32)cc1)c1c(I)ccc(I)c1I.
What is the InChIKey of [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate?
The InChIKey is MRIOFAWQUHOPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16I3O2S/c27-20-13-14-21(28)25(29)24(20)26(30)31-18-9-11-19(12-10-18)32-22-7-3-1-5-16(22)15-17-6-2-4-8-23(17)32/h1-14H,15H2/q+1.
What are the key properties of [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate?
[4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate has a molecular weight of 773.19 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate is sourced from PubChem (CID 153464107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).