[4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium

C25H19I2OS+ — CID 165155217

IUPAC[4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium
SMILESIc1ccc(COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1I
InChIInChI=1S/C25H19I2OS/c26-24-16-11-19(17-25(24)27)18-28-20-12-14-23(15-13-20)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-17H,18H2/q+1
InChIKeyAZQYHCNYPCVHFY-UHFFFAOYSA-N
MW621.30 g/mol
LogP7.57
Rot. Bonds6

About [4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium

[4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium (PubChem CID 165155217) has the molecular formula C25H19I2OS+ and a molecular weight of 621.30 g/mol. Its IUPAC name is [4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium
PubChem CID165155217
Molecular FormulaC25H19I2OS+
Molecular Weight621.30 g/mol
Exact Mass620.92
IUPAC Name[4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium
SMILESIc1ccc(COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1I
InChIInChI=1S/C25H19I2OS/c26-24-16-11-19(17-25(24)27)18-28-20-12-14-23(15-13-20)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-17H,18H2/q+1
InChIKeyAZQYHCNYPCVHFY-UHFFFAOYSA-N
XLogP7.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.30
LogP ≤ 57.57
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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Related Compounds

5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037510
[4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium;[4-[(3,5-diiodophenyl)methoxy]phenyl]-diphenylsulfanium;diphenyl-[4-[(3,4,5-triiodophenyl)methoxy]phenyl]sulfanium;[4-[(3-iodophenyl)methoxy]phenyl]-diphenylsulfanium;[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]-diphenylsulfanium
CID 167676232
[4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium
CID 165155230
[4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021497
2,6-diiodo-4-[(4-phenylmethoxyphenyl)methyl]phenol
CID 54243876
[4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium
CID 165155213
2-bromo-1-iodo-4-phenylmethoxybenzene
CID 134128585
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
diphenyl-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
CID 153464220
1-fluoro-4-(phenoxymethyl)benzene
CID 957495
[4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium
CID 160615561
1-fluoro-2-iodo-4-phenylmethoxybenzene
CID 18330888

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium (CID 165155217) is [4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium is Ic1ccc(COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1I.
What is the InChIKey of [4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium?
The InChIKey is AZQYHCNYPCVHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19I2OS/c26-24-16-11-19(17-25(24)27)18-28-20-12-14-23(15-13-20)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-17H,18H2/q+1.
What are the key properties of [4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium?
[4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium has a molecular weight of 621.30 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 165155217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).