[4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium

C158H112F18O20S6+6 — CID 167624901

IUPAC[4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(O)c(F)c(F)c(F)c1F.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1cc(F)cc(F)c1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(C(F)(F)F)cc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(C(F)(F)F)cc1O.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C27H19F3O4S.C27H20F3O3S.C26H16F5O3S.C26H16F4O4S.C26H19F2O3S.C26H20FO3S/c28-27(29,30)19-11-16-25(24(31)17-19)34-26(32)18-33-20-12-14-23(15-13-20)35(21-7-3-1-4-8-21)22-9-5-2-6-10-22;28-27(29,30)20-11-13-22(14-12-20)33-26(31)19-32-21-15-17-25(18-16-21)34(23-7-3-1-4-8-23)24-9-5-2-6-10-24;27-21-22(28)24(30)26(25(31)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;27-21-22(28)24(30)26(25(32)23(21)29)34-20(31)15-33-16-11-13-19(14-12-16)35(17-7-3-1-4-8-17)18-9-5-2-6-10-18;27-19-15-20(28)17-22(16-19)31-26(29)18-30-21-11-13-25(14-12-21)32(23-7-3-1-4-8-23)24-9-5-2-6-10-24;27-20-11-13-22(14-12-20)30-26(28)19-29-21-15-17-25(18-16-21)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-17H,18H2;1-18H,19H2;2*1-14H,15H2;1-17H,18H2;1-18H,19H2/q;2*+1;;2*+1/p+2
InChIKeyMYTPLFRJRIZDHP-UHFFFAOYSA-P
MW2864.98 g/mol
LogP37.72
Rot. Bonds42

About [4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium

[4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium (PubChem CID 167624901) has the molecular formula C158H112F18O20S6+6 and a molecular weight of 2864.98 g/mol. Its IUPAC name is [4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium
PubChem CID167624901
Molecular FormulaC158H112F18O20S6+6
Molecular Weight2864.98 g/mol
Exact Mass2862.58
IUPAC Name[4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(O)c(F)c(F)c(F)c1F.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1cc(F)cc(F)c1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(C(F)(F)F)cc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(C(F)(F)F)cc1O.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C27H19F3O4S.C27H20F3O3S.C26H16F5O3S.C26H16F4O4S.C26H19F2O3S.C26H20FO3S/c28-27(29,30)19-11-16-25(24(31)17-19)34-26(32)18-33-20-12-14-23(15-13-20)35(21-7-3-1-4-8-21)22-9-5-2-6-10-22;28-27(29,30)20-11-13-22(14-12-20)33-26(31)19-32-21-15-17-25(18-16-21)34(23-7-3-1-4-8-23)24-9-5-2-6-10-24;27-21-22(28)24(30)26(25(31)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;27-21-22(28)24(30)26(25(32)23(21)29)34-20(31)15-33-16-11-13-19(14-12-16)35(17-7-3-1-4-8-17)18-9-5-2-6-10-18;27-19-15-20(28)17-22(16-19)31-26(29)18-30-21-11-13-25(14-12-21)32(23-7-3-1-4-8-23)24-9-5-2-6-10-24;27-20-11-13-22(14-12-20)30-26(28)19-29-21-15-17-25(18-16-21)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-17H,18H2;1-18H,19H2;2*1-14H,15H2;1-17H,18H2;1-18H,19H2/q;2*+1;;2*+1/p+2
InChIKeyMYTPLFRJRIZDHP-UHFFFAOYSA-P
XLogP37.72
TPSA253.64 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002864.98
LogP ≤ 537.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium (CID 167624901) is [4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(O)c(F)c(F)c(F)c1F.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1cc(F)cc(F)c1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(C(F)(F)F)cc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(C(F)(F)F)cc1O.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(F)cc1.
What is the InChIKey of [4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is MYTPLFRJRIZDHP-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H19F3O4S.C27H20F3O3S.C26H16F5O3S.C26H16F4O4S.C26H19F2O3S.C26H20FO3S/c28-27(29,30)19-11-16-25(24(31)17-19)34-26(32)18-33-20-12-14-23(15-13-20)35(21-7-3-1-4-8-21)22-9-5-2-6-10-22;28-27(29,30)20-11-13-22(14-12-20)33-26(31)19-32-21-15-17-25(18-16-21)34(23-7-3-1-4-8-23)24-9-5-2-6-10-24;27-21-22(28)24(30)26(25(31)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;27-21-22(28)24(30)26(25(32)23(21)29)34-20(31)15-33-16-11-13-19(14-12-16)35(17-7-3-1-4-8-17)18-9-5-2-6-10-18;27-19-15-20(28)17-22(16-19)31-26(29)18-30-21-11-13-25(14-12-21)32(23-7-3-1-4-8-23)24-9-5-2-6-10-24;27-20-11-13-22(14-12-20)30-26(28)19-29-21-15-17-25(18-16-21)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-17H,18H2;1-18H,19H2;2*1-14H,15H2;1-17H,18H2;1-18H,19H2/q;2*+1;;2*+1/p+2.
What are the key properties of [4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium?
[4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 2864.98 g/mol, XLogP of 37.72, 42 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5-tetrafluoro-6-hydroxyphenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 167624901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).