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

C152H122F13O20S7+7 — CID 164952379

About 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

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 (PubChem CID 164952379) has the molecular formula C152H122F13O20S7+7 and a molecular weight of 2740.07 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164952379
• Molecular Formula: C152H122F13O20S7+7
• Molecular Weight: 2740.07 g/mol
• Exact Mass: 2737.63
• IUPAC Name: 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
• SMILES: CCOC(=O)c1ccccc1[S+](c1ccccc1)c1c(F)cccc1F.CCOC(=O)c1ccccc1[S+](c1ccccc1)c1cccc(OC(F)(F)F)c1.COC(=O)CCCOc1ccc([S+](c2ccccc2)c2ccccc2C(=O)OCC(F)(F)F)cc1.COC(=O)c1ccccc1-[s+]1c2ccccc2c2ccccc21.COC(=O)c1ccccc1[S+](c1ccccc1)c1c(F)cccc1F.COC(=O)c1ccccc1[S+](c1ccccc1)c1ccccc1C(=O)OC.O=C(OCC(F)(F)F)c1ccccc1-[s+]1c2ccccc2c2ccccc21
• InChI: InChI=1S/C26H24F3O5S.C22H18F3O3S.C22H19O4S.C21H14F3O2S.C21H17F2O2S.C20H15F2O2S.C20H15O2S/c1-32-24(30)12-7-17-33-19-13-15-21(16-14-19)35(20-8-3-2-4-9-20)23-11-6-5-10-22(23)25(31)34-18-26(27,28)29;1-2-27-21(26)19-13-6-7-14-20(19)29(17-10-4-3-5-11-17)18-12-8-9-16(15-18)28-22(23,24)25;1-25-21(23)17-12-6-8-14-19(17)27(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22(24)26-2;22-21(23,24)13-26-20(25)16-9-3-6-12-19(16)27-17-10-4-1-7-14(17)15-8-2-5-11-18(15)27;1-2-25-21(24)16-11-6-7-14-19(16)26(15-9-4-3-5-10-15)20-17(22)12-8-13-18(20)23;1-24-20(23)15-10-5-6-13-18(15)25(14-8-3-2-4-9-14)19-16(21)11-7-12-17(19)22;1-22-20(21)16-10-4-7-13-19(16)23-17-11-5-2-8-14(17)15-9-3-6-12-18(15)23/h2-6,8-11,13-16H,7,12,17-18H2,1H3;3-15H,2H2,1H3;3-15H,1-2H3;1-12H,13H2;3-14H,2H2,1H3;2-13H,1H3;2-13H,1H3/q7*+1
• InChIKey: ASEQKQMUWUYXER-UHFFFAOYSA-N
• XLogP: 38.10
• TPSA: 255.16 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2740.07
LogP ≤ 5	38.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1ccccc1[S+](c1ccccc1)c1c(F)cccc1F.CCOC(=O)c1ccccc1[S+](c1ccccc1)c1cccc(OC(F)(F)F)c1.COC(=O)CCCOc1ccc([S+](c2ccccc2)c2ccccc2C(=O)OCC(F)(F)F)cc1.COC(=O)c1ccccc1-[s+]1c2ccccc2c2ccccc21.COC(=O)c1ccccc1[S+](c1ccccc1)c1c(F)cccc1F.COC(=O)c1ccccc1[S+](c1ccccc1)c1ccccc1C(=O)OC.O=C(OCC(F)(F)F)c1ccccc1-[s+]1c2ccccc2c2ccccc21.

What is the InChIKey of 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?

The InChIKey is ASEQKQMUWUYXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3O5S.C22H18F3O3S.C22H19O4S.C21H14F3O2S.C21H17F2O2S.C20H15F2O2S.C20H15O2S/c1-32-24(30)12-7-17-33-19-13-15-21(16-14-19)35(20-8-3-2-4-9-20)23-11-6-5-10-22(23)25(31)34-18-26(27,28)29;1-2-27-21(26)19-13-6-7-14-20(19)29(17-10-4-3-5-11-17)18-12-8-9-16(15-18)28-22(23,24)25;1-25-21(23)17-12-6-8-14-19(17)27(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22(24)26-2;22-21(23,24)13-26-20(25)16-9-3-6-12-19(16)27-17-10-4-1-7-14(17)15-8-2-5-11-18(15)27;1-2-25-21(24)16-11-6-7-14-19(16)26(15-9-4-3-5-10-15)20-17(22)12-8-13-18(20)23;1-24-20(23)15-10-5-6-13-18(15)25(14-8-3-2-4-9-14)19-16(21)11-7-12-17(19)22;1-22-20(21)16-10-4-7-13-19(16)23-17-11-5-2-8-14(17)15-9-3-6-12-18(15)23/h2-6,8-11,13-16H,7,12,17-18H2,1H3;3-15H,2H2,1H3;3-15H,1-2H3;1-12H,13H2;3-14H,2H2,1H3;2-13H,1H3;2-13H,1H3/q7*+1.

What are the key properties of 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?

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 has a molecular weight of 2740.07 g/mol, XLogP of 38.10, 35 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164952379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).