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

C147H116F3O20S10+7 — CID 165048178

IUPACethyl 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
SMILESCCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2.CCOC(=O)c1cccc([S+]2c3ccccc3Sc3ccccc32)c1.COC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2.COC(=O)c1cccc([S+]2c3ccccc3Sc3ccccc32)c1.COCCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2.COCCOC(=O)c1cccc([S+]2c3ccccc3Sc3ccccc32)c1.O=C(OCC(F)(F)F)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2
InChIInChI=1S/C22H19O4S.C22H19O3S2.C21H14F3O3S.C21H17O3S.C21H17O2S2.C20H15O3S.C20H15O2S2/c1-24-13-14-25-22(23)16-11-12-19-21(15-16)27(17-7-3-2-4-8-17)20-10-6-5-9-18(20)26-19;1-24-13-14-25-22(23)16-7-6-8-17(15-16)27-20-11-4-2-9-18(20)26-19-10-3-5-12-21(19)27;22-21(23,24)13-26-20(25)14-10-11-17-19(12-14)28(15-6-2-1-3-7-15)18-9-5-4-8-16(18)27-17;1-2-23-21(22)15-12-13-18-20(14-15)25(16-8-4-3-5-9-16)19-11-7-6-10-17(19)24-18;1-2-23-21(22)15-8-7-9-16(14-15)25-19-12-5-3-10-17(19)24-18-11-4-6-13-20(18)25;1-22-20(21)14-11-12-17-19(13-14)24(15-7-3-2-4-8-15)18-10-6-5-9-16(18)23-17;1-22-20(21)14-7-6-8-15(13-14)24-18-11-4-2-9-16(18)23-17-10-3-5-12-19(17)24/h2*2-12,15H,13-14H2,1H3;1-12H,13H2;2*3-14H,2H2,1H3;2*2-13H,1H3/q7*+1
InChIKeyPFRBIDRTEWILHW-UHFFFAOYSA-N
MW2580.19 g/mol
LogP35.54
Rot. Bonds23

About 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

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 (PubChem CID 165048178) has the molecular formula C147H116F3O20S10+7 and a molecular weight of 2580.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID165048178
Molecular FormulaC147H116F3O20S10+7
Molecular Weight2580.19 g/mol
Exact Mass2577.52
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2.CCOC(=O)c1cccc([S+]2c3ccccc3Sc3ccccc32)c1.COC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2.COC(=O)c1cccc([S+]2c3ccccc3Sc3ccccc32)c1.COCCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2.COCCOC(=O)c1cccc([S+]2c3ccccc3Sc3ccccc32)c1.O=C(OCC(F)(F)F)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2
InChIInChI=1S/C22H19O4S.C22H19O3S2.C21H14F3O3S.C21H17O3S.C21H17O2S2.C20H15O3S.C20H15O2S2/c1-24-13-14-25-22(23)16-11-12-19-21(15-16)27(17-7-3-2-4-8-17)20-10-6-5-9-18(20)26-19;1-24-13-14-25-22(23)16-7-6-8-17(15-16)27-20-11-4-2-9-18(20)26-19-10-3-5-12-21(19)27;22-21(23,24)13-26-20(25)14-10-11-17-19(12-14)28(15-6-2-1-3-7-15)18-9-5-4-8-16(18)27-17;1-2-23-21(22)15-12-13-18-20(14-15)25(16-8-4-3-5-9-16)19-11-7-6-10-17(19)24-18;1-2-23-21(22)15-8-7-9-16(14-15)25-19-12-5-3-10-17(19)24-18-11-4-6-13-20(18)25;1-22-20(21)14-11-12-17-19(13-14)24(15-7-3-2-4-8-15)18-10-6-5-9-16(18)23-17;1-22-20(21)14-7-6-8-15(13-14)24-18-11-4-2-9-16(18)23-17-10-3-5-12-19(17)24/h2*2-12,15H,13-14H2,1H3;1-12H,13H2;2*3-14H,2H2,1H3;2*2-13H,1H3/q7*+1
InChIKeyPFRBIDRTEWILHW-UHFFFAOYSA-N
XLogP35.54
TPSA239.48 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002580.19
LogP ≤ 535.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

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 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 with MolForge

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Related Compounds

1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 160683280
1-(2-Fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 160828909
1,1-Difluoro-2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethanesulfonate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
CID 161650587
2,2,2-Trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
CID 164747578
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
Radical-clock SM thianthrenium salt
CID 138961704
Butyl 10-phenylphenoxathiin-10-ium-2-carboxylate
CID 164747294
2-Methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
CID 164747357
Ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
CID 164747487
Methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate
CID 138961715

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2.CCOC(=O)c1cccc([S+]2c3ccccc3Sc3ccccc32)c1.COC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2.COC(=O)c1cccc([S+]2c3ccccc3Sc3ccccc32)c1.COCCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2.COCCOC(=O)c1cccc([S+]2c3ccccc3Sc3ccccc32)c1.O=C(OCC(F)(F)F)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2.
What is the InChIKey of 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?
The InChIKey is PFRBIDRTEWILHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O4S.C22H19O3S2.C21H14F3O3S.C21H17O3S.C21H17O2S2.C20H15O3S.C20H15O2S2/c1-24-13-14-25-22(23)16-11-12-19-21(15-16)27(17-7-3-2-4-8-17)20-10-6-5-9-18(20)26-19;1-24-13-14-25-22(23)16-7-6-8-17(15-16)27-20-11-4-2-9-18(20)26-19-10-3-5-12-21(19)27;22-21(23,24)13-26-20(25)14-10-11-17-19(12-14)28(15-6-2-1-3-7-15)18-9-5-4-8-16(18)27-17;1-2-23-21(22)15-12-13-18-20(14-15)25(16-8-4-3-5-9-16)19-11-7-6-10-17(19)24-18;1-2-23-21(22)15-8-7-9-16(14-15)25-19-12-5-3-10-17(19)24-18-11-4-6-13-20(18)25;1-22-20(21)14-11-12-17-19(13-14)24(15-7-3-2-4-8-15)18-10-6-5-9-16(18)23-17;1-22-20(21)14-7-6-8-15(13-14)24-18-11-4-2-9-16(18)23-17-10-3-5-12-19(17)24/h2*2-12,15H,13-14H2,1H3;1-12H,13H2;2*3-14H,2H2,1H3;2*2-13H,1H3/q7*+1.
What are the key properties of 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?
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 has a molecular weight of 2580.19 g/mol, XLogP of 35.54, 23 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165048178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).