[4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium

C26H16F4IO3S+ — CID 147276333

IUPAC[4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(I)c1F
InChIInChI=1S/C26H16F4IO3S/c27-21-22(28)25(31)24(30)26(23(21)29)34-20(32)15-33-16-11-13-19(14-12-16)35(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15H2/q+1
InChIKeyCRLBWRCQTMCQNF-UHFFFAOYSA-N
MW611.37 g/mol
LogP6.93
Rot. Bonds7

About [4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium

[4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium (PubChem CID 147276333) has the molecular formula C26H16F4IO3S+ and a molecular weight of 611.37 g/mol. Its IUPAC name is [4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium
PubChem CID147276333
Molecular FormulaC26H16F4IO3S+
Molecular Weight611.37 g/mol
Exact Mass610.98
IUPAC Name[4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(I)c1F
InChIInChI=1S/C26H16F4IO3S/c27-21-22(28)25(31)24(30)26(23(21)29)34-20(32)15-33-16-11-13-19(14-12-16)35(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15H2/q+1
InChIKeyCRLBWRCQTMCQNF-UHFFFAOYSA-N
XLogP6.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.37
LogP ≤ 56.93
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate
CID 87804804
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate
CID 59908009
(4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium
CID 146947854
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-[3-(dimethylamino)-2-oxopropoxy]phenyl]-diphenylsulfanium
CID 58491353
(2,6-dimethylphenyl) 2-phenoxyacetate
CID 678664
[4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium
CID 158177498
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium
CID 153464203
[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051441
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
[4-[2-[4-(2-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050822

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium (CID 147276333) is [4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(I)c1F.
What is the InChIKey of [4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is CRLBWRCQTMCQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4IO3S/c27-21-22(28)25(31)24(30)26(23(21)29)34-20(32)15-33-16-11-13-19(14-12-16)35(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15H2/q+1.
What are the key properties of [4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium?
[4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 611.37 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 147276333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).