[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate

C25H14I3O3S2+ — CID 147072348

IUPAC[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate
SMILESO=C(Oc1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H14I3O3S2/c26-17-13-14-18(27)24(28)23(17)25(29)31-15-9-11-16(12-10-15)32-19-5-1-3-7-21(19)33(30)22-8-4-2-6-20(22)32/h1-14H/q+1
InChIKeyBFHHTMLBDDAZSH-UHFFFAOYSA-N
MW807.23 g/mol
LogP7.30
Rot. Bonds3

About [4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate

[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate (PubChem CID 147072348) has the molecular formula C25H14I3O3S2+ and a molecular weight of 807.23 g/mol. Its IUPAC name is [4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate
PubChem CID147072348
Molecular FormulaC25H14I3O3S2+
Molecular Weight807.23 g/mol
Exact Mass806.75
IUPAC Name[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate
SMILESO=C(Oc1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H14I3O3S2/c26-17-13-14-18(27)24(28)23(17)25(29)31-15-9-11-16(12-10-15)32-19-5-1-3-7-21(19)33(30)22-8-4-2-6-20(22)32/h1-14H/q+1
InChIKeyBFHHTMLBDDAZSH-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': '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-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
[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
[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

Frequently Asked Questions

What is the IUPAC name of [4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate?
The IUPAC name of [4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate (CID 147072348) is [4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate.
What is the SMILES notation for [4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate?
The canonical SMILES for [4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate is O=C(Oc1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1)c1c(I)ccc(I)c1I.
What is the InChIKey of [4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate?
The InChIKey is BFHHTMLBDDAZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14I3O3S2/c26-17-13-14-18(27)24(28)23(17)25(29)31-15-9-11-16(12-10-15)32-19-5-1-3-7-21(19)33(30)22-8-4-2-6-20(22)32/h1-14H/q+1.
What are the key properties of [4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate?
[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate 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 [4-(10-oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate is sourced from PubChem (CID 147072348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).