[4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium

C27H20I3O3S+ — CID 153464203

IUPAC[4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium
SMILESO=C(CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C27H20I3O3S/c28-19-17-24(29)27(25(30)18-19)33-26(31)15-16-32-20-11-13-23(14-12-20)34(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,17-18H,15-16H2/q+1
InChIKeyLXIZNDASPZNUDO-UHFFFAOYSA-N
MW805.23 g/mol
LogP7.97
Rot. Bonds8

About [4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium

[4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium (PubChem CID 153464203) has the molecular formula C27H20I3O3S+ and a molecular weight of 805.23 g/mol. Its IUPAC name is [4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium
PubChem CID153464203
Molecular FormulaC27H20I3O3S+
Molecular Weight805.23 g/mol
Exact Mass804.83
IUPAC Name[4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium
SMILESO=C(CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C27H20I3O3S/c28-19-17-24(29)27(25(30)18-19)33-26(31)15-16-32-20-11-13-23(14-12-20)34(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,17-18H,15-16H2/q+1
InChIKeyLXIZNDASPZNUDO-UHFFFAOYSA-N
XLogP7.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.23
LogP ≤ 57.97
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium
CID 146947854
diphenyl-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
CID 153464220
17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid
CID 69114631
[4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium
CID 147276333
butanoate;(4-pentoxyphenyl)-diphenylsulfanium
CID 158869247
bis[4-(2-hydroxyethoxy)phenyl]-phenylsulfanium hexafluorophosphate
CID 141214793
[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
CID 156684140
4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid
CID 57061143
[4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium
CID 165155217
ethyl 3-(2,4,6-triiodophenoxy)propanoate
CID 43174164
diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 156683914

Frequently Asked Questions

What is the IUPAC name of [4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium (CID 153464203) is [4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium is O=C(CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(I)cc(I)cc1I.
What is the InChIKey of [4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium?
The InChIKey is LXIZNDASPZNUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20I3O3S/c28-19-17-24(29)27(25(30)18-19)33-26(31)15-16-32-20-11-13-23(14-12-20)34(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,17-18H,15-16H2/q+1.
What are the key properties of [4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium?
[4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium has a molecular weight of 805.23 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 153464203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).