(3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate

C25H14I3O2S+ — CID 147715188

IUPAC(3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
SMILESO=C(Oc1cccc(-[s+]2c3ccccc3c3ccccc32)c1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H14I3O2S/c26-19-12-13-20(27)24(28)23(19)25(29)30-15-6-5-7-16(14-15)31-21-10-3-1-8-17(21)18-9-2-4-11-22(18)31/h1-14H/q+1
InChIKeyGVMHUQSRMGMLGZ-UHFFFAOYSA-N
MW759.16 g/mol
LogP8.76
Rot. Bonds3

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

(3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate (PubChem CID 147715188) has the molecular formula C25H14I3O2S+ and a molecular weight of 759.16 g/mol. Its IUPAC name is (3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name(3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
PubChem CID147715188
Molecular FormulaC25H14I3O2S+
Molecular Weight759.16 g/mol
Exact Mass758.78
IUPAC Name(3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
SMILESO=C(Oc1cccc(-[s+]2c3ccccc3c3ccccc32)c1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H14I3O2S/c26-19-12-13-20(27)24(28)23(19)25(29)30-15-6-5-7-16(14-15)31-21-10-3-1-8-17(21)18-9-2-4-11-22(18)31/h1-14H/q+1
InChIKeyGVMHUQSRMGMLGZ-UHFFFAOYSA-N
XLogP8.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.16
LogP ≤ 58.76
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

diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464209
5-(3,5-diiodophenyl)dibenzothiophen-5-ium
CID 176607373
(2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate
CID 146201330
bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464189
[4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate
CID 166851237
5-(3-fluorophenyl)dibenzothiophen-5-ium
CID 140660901
(8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate
CID 146201309
5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium
CID 168757603
5-naphthalen-2-yldibenzothiophen-5-ium
CID 59594107
5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037510
2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol
CID 166037499
(4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate
CID 156684329

Frequently Asked Questions

What is the IUPAC name of (3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate?
The IUPAC name of (3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate (CID 147715188) is (3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate.
What is the SMILES notation for (3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate?
The canonical SMILES for (3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate is O=C(Oc1cccc(-[s+]2c3ccccc3c3ccccc32)c1)c1c(I)ccc(I)c1I.
What is the InChIKey of (3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate?
The InChIKey is GVMHUQSRMGMLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14I3O2S/c26-19-12-13-20(27)24(28)23(19)25(29)30-15-6-5-7-16(14-15)31-21-10-3-1-8-17(21)18-9-2-4-11-22(18)31/h1-14H/q+1.
What are the key properties of (3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate?
(3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate has a molecular weight of 759.16 g/mol, XLogP of 8.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate is sourced from PubChem (CID 147715188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).