diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium

C26H20I3OS+ — CID 168731339

IUPACdiphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)cc(I)cc1I
InChIInChI=1S/C26H20I3OS/c1-18(26-24(28)16-19(27)17-25(26)29)30-20-12-14-23(15-13-20)31(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-18H,1H3/q+1
InChIKeyZRFZTBJRKMHQGQ-UHFFFAOYSA-N
MW761.22 g/mol
LogP8.74
Rot. Bonds6

About diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium

diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium (PubChem CID 168731339) has the molecular formula C26H20I3OS+ and a molecular weight of 761.22 g/mol. Its IUPAC name is diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium
PubChem CID168731339
Molecular FormulaC26H20I3OS+
Molecular Weight761.22 g/mol
Exact Mass760.84
IUPAC Namediphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)cc(I)cc1I
InChIInChI=1S/C26H20I3OS/c1-18(26-24(28)16-19(27)17-25(26)29)30-20-12-14-23(15-13-20)31(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-18H,1H3/q+1
InChIKeyZRFZTBJRKMHQGQ-UHFFFAOYSA-N
XLogP8.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.22
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium?
The IUPAC name of diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium (CID 168731339) is diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium?
The canonical SMILES for diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium is CC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)cc(I)cc1I.
What is the InChIKey of diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium?
The InChIKey is ZRFZTBJRKMHQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20I3OS/c1-18(26-24(28)16-19(27)17-25(26)29)30-20-12-14-23(15-13-20)31(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-18H,1H3/q+1.
What are the key properties of diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium?
diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium has a molecular weight of 761.22 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium is sourced from PubChem (CID 168731339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).