[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate

C86H68F19O19PS7 — CID 161160183

IUPAC[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate
SMILESC=C(C)C(=O)OCC(=O)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.C=C(C)C(=O)OCC(=O)Oc1ccc([S+]2CCSCC2)cc1.C=C(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccc(Sc3ccccc3)cc2)cc1.F[P-](F)(F)(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C30H27O3S2.C24H19O4S.C16H19O4S2.C10H4F8O5S.C6HF5O3S.F6P/c1-23(2)30(31)33-22-21-32-24-13-17-28(18-14-24)35(27-11-7-4-8-12-27)29-19-15-26(16-20-29)34-25-9-5-3-6-10-25;1-16(2)24(26)27-15-23(25)28-17-11-13-18(14-12-17)29-21-9-5-3-7-19(21)20-8-4-6-10-22(20)29;1-12(2)16(18)19-11-15(17)20-13-3-5-14(6-4-13)22-9-7-21-8-10-22;11-4-3(5(12)7(14)8(15)6(4)13)9(19)23-2(10(16,17)18)1-24(20,21)22;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;1-7(2,3,4,5)6/h3-20H,1,21-22H2,2H3;3-14H,1,15H2,2H3;3-6H,1,7-11H2,2H3;2H,1H2,(H,20,21,22);(H,12,13,14);/q3*+1;;;-1/p-2
InChIKeyMNIRVRFNMYEURV-UHFFFAOYSA-L
MW2021.88 g/mol
LogP22.31
Rot. Bonds25

About [2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate

[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate (PubChem CID 161160183) has the molecular formula C86H68F19O19PS7 and a molecular weight of 2021.88 g/mol. Its IUPAC name is [2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate.

Molecular Properties

Compound Name[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate
PubChem CID161160183
Molecular FormulaC86H68F19O19PS7
Molecular Weight2021.88 g/mol
Exact Mass2020.18
IUPAC Name[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate
SMILESC=C(C)C(=O)OCC(=O)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.C=C(C)C(=O)OCC(=O)Oc1ccc([S+]2CCSCC2)cc1.C=C(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccc(Sc3ccccc3)cc2)cc1.F[P-](F)(F)(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C30H27O3S2.C24H19O4S.C16H19O4S2.C10H4F8O5S.C6HF5O3S.F6P/c1-23(2)30(31)33-22-21-32-24-13-17-28(18-14-24)35(27-11-7-4-8-12-27)29-19-15-26(16-20-29)34-25-9-5-3-6-10-25;1-16(2)24(26)27-15-23(25)28-17-11-13-18(14-12-17)29-21-9-5-3-7-19(21)20-8-4-6-10-22(20)29;1-12(2)16(18)19-11-15(17)20-13-3-5-14(6-4-13)22-9-7-21-8-10-22;11-4-3(5(12)7(14)8(15)6(4)13)9(19)23-2(10(16,17)18)1-24(20,21)22;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;1-7(2,3,4,5)6/h3-20H,1,21-22H2,2H3;3-14H,1,15H2,2H3;3-6H,1,7-11H2,2H3;2H,1H2,(H,20,21,22);(H,12,13,14);/q3*+1;;;-1/p-2
InChIKeyMNIRVRFNMYEURV-UHFFFAOYSA-L
XLogP22.31
TPSA281.43 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002021.88
LogP ≤ 522.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze [2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate with MolForge

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Related Compounds

Diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[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-phenoxyethoxy)phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium
CID 158386718
(4-Fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 158472854
2-[3,5-Diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate)
CID 158638247
5-Phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium
CID 158660573
1,1-Difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
CID 158865657
[4-[1-(2-Cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
CID 159079542
Tetrakis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 159192833
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 159205599
(4-Butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-henicosoxy-2-oxoethanesulfonate;1,1-difluoro-2-hexoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxodecoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-pentadecoxyethanesulfonate;1,1-difluoro-2-oxo-2-pentoxyethanesulfonate;1,1-difluoro-2-oxo-2-[2-[2-[2-(2-propylsulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethoxy]ethanesulfonate;2-(3,3-dimethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 159429424
Benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-lambda5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite
CID 159434652
1,1-Difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid
CID 159484155
Methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)
CID 160244826

Frequently Asked Questions

What is the IUPAC name of [2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate?
The IUPAC name of [2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate (CID 161160183) is [2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate.
What is the SMILES notation for [2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate?
The canonical SMILES for [2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate is C=C(C)C(=O)OCC(=O)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.C=C(C)C(=O)OCC(=O)Oc1ccc([S+]2CCSCC2)cc1.C=C(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccc(Sc3ccccc3)cc2)cc1.F[P-](F)(F)(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate?
The InChIKey is MNIRVRFNMYEURV-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H27O3S2.C24H19O4S.C16H19O4S2.C10H4F8O5S.C6HF5O3S.F6P/c1-23(2)30(31)33-22-21-32-24-13-17-28(18-14-24)35(27-11-7-4-8-12-27)29-19-15-26(16-20-29)34-25-9-5-3-6-10-25;1-16(2)24(26)27-15-23(25)28-17-11-13-18(14-12-17)29-21-9-5-3-7-19(21)20-8-4-6-10-22(20)29;1-12(2)16(18)19-11-15(17)20-13-3-5-14(6-4-13)22-9-7-21-8-10-22;11-4-3(5(12)7(14)8(15)6(4)13)9(19)23-2(10(16,17)18)1-24(20,21)22;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;1-7(2,3,4,5)6/h3-20H,1,21-22H2,2H3;3-14H,1,15H2,2H3;3-6H,1,7-11H2,2H3;2H,1H2,(H,20,21,22);(H,12,13,14);/q3*+1;;;-1/p-2.
What are the key properties of [2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate?
[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate has a molecular weight of 2021.88 g/mol, XLogP of 22.31, 25 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate is sourced from PubChem (CID 161160183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).