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

C125H94F6O15S6+6 — CID 164956647

IUPACethyl 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
SMILESCCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.COC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.COC(=O)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.COCCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(OCC(F)(F)F)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(OCC(F)(F)F)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H19O3S.C21H14F3O3S.C21H14F3O2S.C21H17O2S.C20H15O3S.C20H15O2S/c1-24-14-15-25-22(23)16-10-12-17(13-11-16)26-20-8-4-2-6-18(20)19-7-3-5-9-21(19)26;22-21(23,24)13-26-20(25)14-9-11-15(12-10-14)28-18-7-3-1-5-16(18)27-17-6-2-4-8-19(17)28;22-21(23,24)13-26-20(25)14-9-11-15(12-10-14)27-18-7-3-1-5-16(18)17-6-2-4-8-19(17)27;1-2-23-21(22)15-11-13-16(14-12-15)24-19-9-5-3-7-17(19)18-8-4-6-10-20(18)24;1-22-20(21)14-10-12-15(13-11-14)24-18-8-4-2-6-16(18)23-17-7-3-5-9-19(17)24;1-22-20(21)14-10-12-15(13-11-14)23-18-8-4-2-6-16(18)17-7-3-5-9-19(17)23/h2-13H,14-15H2,1H3;1-12H,13H2;1-12H,13H2;3-14H,2H2,1H3;2-13H,1H3;2-13H,1H3/q6*+1
InChIKeyBGMAIKMIRSAYIM-UHFFFAOYSA-N
MW2142.50 g/mol
LogP33.69
Rot. Bonds18

About 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

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 (PubChem CID 164956647) has the molecular formula C125H94F6O15S6+6 and a molecular weight of 2142.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID164956647
Molecular FormulaC125H94F6O15S6+6
Molecular Weight2142.50 g/mol
Exact Mass2140.48
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.COC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.COC(=O)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.COCCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(OCC(F)(F)F)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(OCC(F)(F)F)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H19O3S.C21H14F3O3S.C21H14F3O2S.C21H17O2S.C20H15O3S.C20H15O2S/c1-24-14-15-25-22(23)16-10-12-17(13-11-16)26-20-8-4-2-6-18(20)19-7-3-5-9-21(19)26;22-21(23,24)13-26-20(25)14-9-11-15(12-10-14)28-18-7-3-1-5-16(18)27-17-6-2-4-8-19(17)28;22-21(23,24)13-26-20(25)14-9-11-15(12-10-14)27-18-7-3-1-5-16(18)17-6-2-4-8-19(17)27;1-2-23-21(22)15-11-13-16(14-12-15)24-19-9-5-3-7-17(19)18-8-4-6-10-20(18)24;1-22-20(21)14-10-12-15(13-11-14)24-18-8-4-2-6-16(18)23-17-7-3-5-9-19(17)24;1-22-20(21)14-10-12-15(13-11-14)23-18-8-4-2-6-16(18)17-7-3-5-9-19(17)23/h2-13H,14-15H2,1H3;1-12H,13H2;1-12H,13H2;3-14H,2H2,1H3;2-13H,1H3;2-13H,1H3/q6*+1
InChIKeyBGMAIKMIRSAYIM-UHFFFAOYSA-N
XLogP33.69
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002142.50
LogP ≤ 533.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 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 with MolForge

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Related Compounds

1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157165917
4-Dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;5-(4-methoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158287507
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
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylphenyl)phenoxathiin-10-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 161432851
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 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
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
Bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate
CID 165068001
(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
Cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate
CID 158803553

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.COC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.COC(=O)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.COCCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(OCC(F)(F)F)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(OCC(F)(F)F)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is BGMAIKMIRSAYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O3S.C21H14F3O3S.C21H14F3O2S.C21H17O2S.C20H15O3S.C20H15O2S/c1-24-14-15-25-22(23)16-10-12-17(13-11-16)26-20-8-4-2-6-18(20)19-7-3-5-9-21(19)26;22-21(23,24)13-26-20(25)14-9-11-15(12-10-14)28-18-7-3-1-5-16(18)27-17-6-2-4-8-19(17)28;22-21(23,24)13-26-20(25)14-9-11-15(12-10-14)27-18-7-3-1-5-16(18)17-6-2-4-8-19(17)27;1-2-23-21(22)15-11-13-16(14-12-15)24-19-9-5-3-7-17(19)18-8-4-6-10-20(18)24;1-22-20(21)14-10-12-15(13-11-14)24-18-8-4-2-6-16(18)23-17-7-3-5-9-19(17)24;1-22-20(21)14-10-12-15(13-11-14)23-18-8-4-2-6-16(18)17-7-3-5-9-19(17)23/h2-13H,14-15H2,1H3;1-12H,13H2;1-12H,13H2;3-14H,2H2,1H3;2-13H,1H3;2-13H,1H3/q6*+1.
What are the key properties of 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?
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 has a molecular weight of 2142.50 g/mol, XLogP of 33.69, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164956647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).