(4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate

C25H14I3O2S2+ — CID 153116032

IUPAC(4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
SMILESO=C(Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H14I3O2S2/c26-17-13-14-18(27)24(28)23(17)25(29)30-15-9-11-16(12-10-15)32-21-7-3-1-5-19(21)31-20-6-2-4-8-22(20)32/h1-14H/q+1
InChIKeyVTXFMVRTPDJGCF-UHFFFAOYSA-N
MW791.23 g/mol
LogP8.28
Rot. Bonds3

About (4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate

(4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate (PubChem CID 153116032) has the molecular formula C25H14I3O2S2+ and a molecular weight of 791.23 g/mol. Its IUPAC name is (4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name(4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
PubChem CID153116032
Molecular FormulaC25H14I3O2S2+
Molecular Weight791.23 g/mol
Exact Mass790.76
IUPAC Name(4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
SMILESO=C(Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H14I3O2S2/c26-17-13-14-18(27)24(28)23(17)25(29)30-15-9-11-16(12-10-15)32-21-7-3-1-5-19(21)31-20-6-2-4-8-22(20)32/h1-14H/q+1
InChIKeyVTXFMVRTPDJGCF-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': '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
Phenyl 2-(benzoylthio)benzoate
CID 134328249
[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
(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
Diphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium
CID 153046068
Bis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
CID 153464105

Frequently Asked Questions

What is the IUPAC name of (4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate?
The IUPAC name of (4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate (CID 153116032) is (4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate.
What is the SMILES notation for (4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate?
The canonical SMILES for (4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate is O=C(Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1)c1c(I)ccc(I)c1I.
What is the InChIKey of (4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate?
The InChIKey is VTXFMVRTPDJGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14I3O2S2/c26-17-13-14-18(27)24(28)23(17)25(29)30-15-9-11-16(12-10-15)32-21-7-3-1-5-19(21)31-20-6-2-4-8-22(20)32/h1-14H/q+1.
What are the key properties of (4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate?
(4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate 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 (4-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate is sourced from PubChem (CID 153116032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).