ethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate

C148H115F6O20S8+7 — CID 164974590

IUPACethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate
SMILESCCOC(=O)c1ccccc1-[s+]1c2ccccc2c2ccccc21.CCOC(=O)c1ccccc1[S+]1c2ccccc2Oc2ccccc21.COC(=O)c1ccccc1[S+]1c2ccccc2Oc2ccccc21.COCCOC(=O)c1ccccc1-[s+]1c2ccccc2c2ccccc21.COCCOC(=O)c1ccccc1[S+]1c2ccccc2Oc2ccccc21.O=C(OCC(F)(F)F)c1cccc([S+]2c3ccccc3Sc3ccccc32)c1.O=C(OCC(F)(F)F)c1ccccc1[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C22H19O4S.C22H19O3S.C21H14F3O3S.C21H14F3O2S2.C21H17O3S.C21H17O2S.C20H15O3S/c1-24-14-15-25-22(23)16-8-2-5-11-19(16)27-20-12-6-3-9-17(20)26-18-10-4-7-13-21(18)27;1-24-14-15-25-22(23)18-10-4-7-13-21(18)26-19-11-5-2-8-16(19)17-9-3-6-12-20(17)26;22-21(23,24)13-26-20(25)14-7-1-4-10-17(14)28-18-11-5-2-8-15(18)27-16-9-3-6-12-19(16)28;22-21(23,24)13-26-20(25)14-6-5-7-15(12-14)28-18-10-3-1-8-16(18)27-17-9-2-4-11-19(17)28;1-2-23-21(22)15-9-3-6-12-18(15)25-19-13-7-4-10-16(19)24-17-11-5-8-14-20(17)25;1-2-23-21(22)17-11-5-8-14-20(17)24-18-12-6-3-9-15(18)16-10-4-7-13-19(16)24;1-22-20(21)14-8-2-5-11-17(14)24-18-12-6-3-9-15(18)23-16-10-4-7-13-19(16)24/h2-13H,14-15H2,1H3;2-13H,14-15H2,1H3;2*1-12H,13H2;3-14H,2H2,1H3;3-14H,2H2,1H3;2-13H,1H3/q7*+1
InChIKeyDPAVYMOUIOPTRN-UHFFFAOYSA-N
MW2584.05 g/mol
LogP37.44
Rot. Bonds24

About ethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate

ethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate (PubChem CID 164974590) has the molecular formula C148H115F6O20S8+7 and a molecular weight of 2584.05 g/mol. Its IUPAC name is ethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate
PubChem CID164974590
Molecular FormulaC148H115F6O20S8+7
Molecular Weight2584.05 g/mol
Exact Mass2581.56
IUPAC Nameethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate
SMILESCCOC(=O)c1ccccc1-[s+]1c2ccccc2c2ccccc21.CCOC(=O)c1ccccc1[S+]1c2ccccc2Oc2ccccc21.COC(=O)c1ccccc1[S+]1c2ccccc2Oc2ccccc21.COCCOC(=O)c1ccccc1-[s+]1c2ccccc2c2ccccc21.COCCOC(=O)c1ccccc1[S+]1c2ccccc2Oc2ccccc21.O=C(OCC(F)(F)F)c1cccc([S+]2c3ccccc3Sc3ccccc32)c1.O=C(OCC(F)(F)F)c1ccccc1[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C22H19O4S.C22H19O3S.C21H14F3O3S.C21H14F3O2S2.C21H17O3S.C21H17O2S.C20H15O3S/c1-24-14-15-25-22(23)16-8-2-5-11-19(16)27-20-12-6-3-9-17(20)26-18-10-4-7-13-21(18)27;1-24-14-15-25-22(23)18-10-4-7-13-21(18)26-19-11-5-2-8-16(19)17-9-3-6-12-20(17)26;22-21(23,24)13-26-20(25)14-7-1-4-10-17(14)28-18-11-5-2-8-15(18)27-16-9-3-6-12-19(16)28;22-21(23,24)13-26-20(25)14-6-5-7-15(12-14)28-18-10-3-1-8-16(18)27-17-9-2-4-11-19(17)28;1-2-23-21(22)15-9-3-6-12-18(15)25-19-13-7-4-10-16(19)24-17-11-5-8-14-20(17)25;1-2-23-21(22)17-11-5-8-14-20(17)24-18-12-6-3-9-15(18)16-10-4-7-13-19(16)24;1-22-20(21)14-8-2-5-11-17(14)24-18-12-6-3-9-15(18)23-16-10-4-7-13-19(16)24/h2-13H,14-15H2,1H3;2-13H,14-15H2,1H3;2*1-12H,13H2;3-14H,2H2,1H3;3-14H,2H2,1H3;2-13H,1H3/q7*+1
InChIKeyDPAVYMOUIOPTRN-UHFFFAOYSA-N
XLogP37.44
TPSA239.48 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002584.05
LogP ≤ 537.44
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'}

Analyze ethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate with MolForge

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Related Compounds

3-[2-[2,2-Bis[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxymethyl]-3-[2-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]ethoxy]propoxy]ethoxy]propyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679424
2-[2-[3-[2-[2-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxy]-2,2-bis[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679433
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
bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium
CID 162127863
Bis(2-methoxycarbonylphenyl)-phenylsulfanium;(2,6-difluorophenyl)-(2-ethoxycarbonylphenyl)-phenylsulfanium;(2,6-difluorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-ethoxycarbonylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium;[4-(4-methoxy-4-oxobutoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate
CID 164952379
Ethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;methyl 4-dibenzothiophen-5-ium-5-ylbenzoate;methyl 4-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate
CID 164956647
Ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate
CID 165023295
Ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate;ethyl 3-thianthren-5-ium-5-ylbenzoate;2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate;2-methoxyethyl 3-thianthren-5-ium-5-ylbenzoate;methyl 10-phenylphenoxathiin-10-ium-2-carboxylate;methyl 3-thianthren-5-ium-5-ylbenzoate;2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
CID 165048178
(4-Acetyloxyphenyl)-diphenylsulfanium;4-dibenzothiophen-5-ium-5-yl-2,3,5,6-tetrafluorophenol;10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium;10-(2,4-difluorophenyl)phenoxathiin-10-ium;5-(2,4-difluorophenyl)thianthren-5-ium;(4-ethoxyphenyl)-diphenylsulfanium;tris[4-(2,2,2-trifluoroacetyl)phenyl]sulfanium
CID 167670684
Bis[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] 12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-dicarboxylate
CID 101908631
Bis[6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexyl] 12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-dicarboxylate
CID 101908632
5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenyl-9H-thioxanthen-10-ium;10-phenylthioxanthen-10-ium-9-one
CID 157209389

Frequently Asked Questions

What is the IUPAC name of ethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate?
The IUPAC name of ethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate (CID 164974590) is ethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate.
What is the SMILES notation for ethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate?
The canonical SMILES for ethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate is CCOC(=O)c1ccccc1-[s+]1c2ccccc2c2ccccc21.CCOC(=O)c1ccccc1[S+]1c2ccccc2Oc2ccccc21.COC(=O)c1ccccc1[S+]1c2ccccc2Oc2ccccc21.COCCOC(=O)c1ccccc1-[s+]1c2ccccc2c2ccccc21.COCCOC(=O)c1ccccc1[S+]1c2ccccc2Oc2ccccc21.O=C(OCC(F)(F)F)c1cccc([S+]2c3ccccc3Sc3ccccc32)c1.O=C(OCC(F)(F)F)c1ccccc1[S+]1c2ccccc2Oc2ccccc21.
What is the InChIKey of ethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate?
The InChIKey is DPAVYMOUIOPTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O4S.C22H19O3S.C21H14F3O3S.C21H14F3O2S2.C21H17O3S.C21H17O2S.C20H15O3S/c1-24-14-15-25-22(23)16-8-2-5-11-19(16)27-20-12-6-3-9-17(20)26-18-10-4-7-13-21(18)27;1-24-14-15-25-22(23)18-10-4-7-13-21(18)26-19-11-5-2-8-16(19)17-9-3-6-12-20(17)26;22-21(23,24)13-26-20(25)14-7-1-4-10-17(14)28-18-11-5-2-8-15(18)27-16-9-3-6-12-19(16)28;22-21(23,24)13-26-20(25)14-6-5-7-15(12-14)28-18-10-3-1-8-16(18)27-17-9-2-4-11-19(17)28;1-2-23-21(22)15-9-3-6-12-18(15)25-19-13-7-4-10-16(19)24-17-11-5-8-14-20(17)25;1-2-23-21(22)17-11-5-8-14-20(17)24-18-12-6-3-9-15(18)16-10-4-7-13-19(16)24;1-22-20(21)14-8-2-5-11-17(14)24-18-12-6-3-9-15(18)23-16-10-4-7-13-19(16)24/h2-13H,14-15H2,1H3;2-13H,14-15H2,1H3;2*1-12H,13H2;3-14H,2H2,1H3;3-14H,2H2,1H3;2-13H,1H3/q7*+1.
What are the key properties of ethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate?
ethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate has a molecular weight of 2584.05 g/mol, XLogP of 37.44, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;ethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2-methoxyethyl 2-dibenzothiophen-5-ium-5-ylbenzoate;2-methoxyethyl 2-phenoxathiin-10-ium-10-ylbenzoate;methyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 3-thianthren-5-ium-5-ylbenzoate is sourced from PubChem (CID 164974590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).