bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate)

C105H85F21O30S17 — CID 158405236

About bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate)

bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate) (PubChem CID 158405236) has the molecular formula C105H85F21O30S17 and a molecular weight of 2770.90 g/mol. Its IUPAC name is bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate)
• PubChem CID: 158405236
• Molecular Formula: C105H85F21O30S17
• Molecular Weight: 2770.90 g/mol
• Exact Mass: 2768.00
• IUPAC Name: bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate)
• SMILES: CS(=O)(=O)c1c(F)cc([S+](c2ccccc2)c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1F.CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.CS(=O)(=O)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.Cc1cc(C(F)F)cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C22H21F2O4S3.C20H15F4O4S3.C20H17O2S2.C19H15O3S2.C19H17O2S2.5CHF3O3S/c1-15-10-16(22(23)24)12-19(11-15)29(17-6-4-8-20(13-17)30(2,25)26)18-7-5-9-21(14-18)31(3,27)28;1-30(25,26)19-15(21)8-13(9-16(19)22)29(12-6-4-3-5-7-12)14-10-17(23)20(18(24)11-14)31(2,27)28;1-24(21,22)18-12-10-17(11-13-18)23-19-8-4-2-6-15(19)14-16-7-3-5-9-20(16)23;1-24(20,21)15-12-10-14(11-13-15)23-18-8-4-2-6-16(18)22-17-7-3-5-9-19(17)23;1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;5*2-1(3,4)8(5,6)7/h4-14,22H,1-3H3;3-11H,1-2H3;2-13H,14H2,1H3;2-13H,1H3;2-15H,1H3;5*(H,5,6,7)/q5*+1;;;;;/p-5
• InChIKey: GYPKACLKDZPQSH-UHFFFAOYSA-I
• XLogP: 21.80
• TPSA: 534.21 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2770.90
LogP ≤ 5	21.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate)?

The IUPAC name of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate) (CID 158405236) is bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate).

What is the SMILES notation for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate)?

The canonical SMILES for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate) is CS(=O)(=O)c1c(F)cc([S+](c2ccccc2)c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1F.CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.CS(=O)(=O)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.Cc1cc(C(F)F)cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate)?

The InChIKey is GYPKACLKDZPQSH-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H21F2O4S3.C20H15F4O4S3.C20H17O2S2.C19H15O3S2.C19H17O2S2.5CHF3O3S/c1-15-10-16(22(23)24)12-19(11-15)29(17-6-4-8-20(13-17)30(2,25)26)18-7-5-9-21(14-18)31(3,27)28;1-30(25,26)19-15(21)8-13(9-16(19)22)29(12-6-4-3-5-7-12)14-10-17(23)20(18(24)11-14)31(2,27)28;1-24(21,22)18-12-10-17(11-13-18)23-19-8-4-2-6-15(19)14-16-7-3-5-9-20(16)23;1-24(20,21)15-12-10-14(11-13-15)23-18-8-4-2-6-16(18)22-17-7-3-5-9-19(17)23;1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;5*2-1(3,4)8(5,6)7/h4-14,22H,1-3H3;3-11H,1-2H3;2-13H,14H2,1H3;2-13H,1H3;2-15H,1H3;5*(H,5,6,7)/q5*+1;;;;;/p-5.

What are the key properties of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate)?

bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate) has a molecular weight of 2770.90 g/mol, XLogP of 21.80, 19 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate) is sourced from PubChem (CID 158405236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).