diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium

C25H16I3O2S+ — CID 153464119

IUPACdiphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
SMILESO=C(Oc1ccccc1[S+](c1ccccc1)c1ccccc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H16I3O2S/c26-19-15-16-20(27)24(28)23(19)25(29)30-21-13-7-8-14-22(21)31(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16H/q+1
InChIKeyCFKRJDYLGIAOEE-UHFFFAOYSA-N
MW761.18 g/mol
LogP7.82
Rot. Bonds5

About diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium

diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium (PubChem CID 153464119) has the molecular formula C25H16I3O2S+ and a molecular weight of 761.18 g/mol. Its IUPAC name is diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
PubChem CID153464119
Molecular FormulaC25H16I3O2S+
Molecular Weight761.18 g/mol
Exact Mass760.80
IUPAC Namediphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
SMILESO=C(Oc1ccccc1[S+](c1ccccc1)c1ccccc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H16I3O2S/c26-19-15-16-20(27)24(28)23(19)25(29)30-21-13-7-8-14-22(21)31(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16H/q+1
InChIKeyCFKRJDYLGIAOEE-UHFFFAOYSA-N
XLogP7.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.18
LogP ≤ 57.82
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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Frequently Asked Questions

What is the IUPAC name of diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The IUPAC name of diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium (CID 153464119) is diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium.
What is the SMILES notation for diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The canonical SMILES for diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium is O=C(Oc1ccccc1[S+](c1ccccc1)c1ccccc1)c1c(I)ccc(I)c1I.
What is the InChIKey of diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The InChIKey is CFKRJDYLGIAOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16I3O2S/c26-19-15-16-20(27)24(28)23(19)25(29)30-21-13-7-8-14-22(21)31(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16H/q+1.
What are the key properties of diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium has a molecular weight of 761.18 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium is sourced from PubChem (CID 153464119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).