(4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium

C26H17BrI3O3S+ — CID 146947854

IUPAC(4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccc(Br)cc2)cc1)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C26H17BrI3O3S/c27-17-6-10-21(11-7-17)34(20-4-2-1-3-5-20)22-12-8-19(9-13-22)32-16-25(31)33-26-23(29)14-18(28)15-24(26)30/h1-15H,16H2/q+1
InChIKeyAIDJODCVKQGKSD-UHFFFAOYSA-N
MW870.10 g/mol
LogP8.34
Rot. Bonds7

About (4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium

(4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium (PubChem CID 146947854) has the molecular formula C26H17BrI3O3S+ and a molecular weight of 870.10 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium
PubChem CID146947854
Molecular FormulaC26H17BrI3O3S+
Molecular Weight870.10 g/mol
Exact Mass868.72
IUPAC Name(4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccc(Br)cc2)cc1)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C26H17BrI3O3S/c27-17-6-10-21(11-7-17)34(20-4-2-1-3-5-20)22-12-8-19(9-13-22)32-16-25(31)33-26-23(29)14-18(28)15-24(26)30/h1-15H,16H2/q+1
InChIKeyAIDJODCVKQGKSD-UHFFFAOYSA-N
XLogP8.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.10
LogP ≤ 58.34
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-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium
CID 153464203
[4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium
CID 147276333
diphenyl-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
CID 153464220
(2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate
CID 4247718
(2-methoxyphenyl) 2-(4-bromophenoxy)acetate
CID 78777315
(6-bromonaphthalen-2-yl) 2-(4-phenylphenoxy)acetate
CID 4013099
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
CID 156684251
(4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate
CID 5119048
[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 156684081
3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate
CID 17161422
(2,6-dimethylphenyl) 2-phenoxyacetate
CID 678664

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium?
The IUPAC name of (4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium (CID 146947854) is (4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium.
What is the SMILES notation for (4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium?
The canonical SMILES for (4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccc(Br)cc2)cc1)Oc1c(I)cc(I)cc1I.
What is the InChIKey of (4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium?
The InChIKey is AIDJODCVKQGKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrI3O3S/c27-17-6-10-21(11-7-17)34(20-4-2-1-3-5-20)22-12-8-19(9-13-22)32-16-25(31)33-26-23(29)14-18(28)15-24(26)30/h1-15H,16H2/q+1.
What are the key properties of (4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium?
(4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium has a molecular weight of 870.10 g/mol, XLogP of 8.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium is sourced from PubChem (CID 146947854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).