bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium

C100H84F7O15S12+5 — CID 160538967

IUPACbis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium
SMILESCS(=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([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3O4S3.C20H15F4O4S3.C20H17O2S2.C19H15O3S2.C19H17O2S2/c1-15-10-16(22(23,24)25)12-19(11-15)30(17-6-4-8-20(13-17)31(2,26)27)18-7-5-9-21(14-18)32(3,28)29;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/h4-14H,1-3H3;3-11H,1-2H3;2-13H,14H2,1H3;2-13H,1H3;2-15H,1H3/q5*+1
InChIKeyQWNHIQHQOHTZLR-UHFFFAOYSA-N
MW2043.55 g/mol
LogP21.63
Rot. Bonds18

About bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium

bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium (PubChem CID 160538967) has the molecular formula C100H84F7O15S12+5 and a molecular weight of 2043.55 g/mol. Its IUPAC name is bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium.

Molecular Properties

Compound Namebis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium
PubChem CID160538967
Molecular FormulaC100H84F7O15S12+5
Molecular Weight2043.55 g/mol
Exact Mass2041.23
IUPAC Namebis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium
SMILESCS(=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([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3O4S3.C20H15F4O4S3.C20H17O2S2.C19H15O3S2.C19H17O2S2/c1-15-10-16(22(23,24)25)12-19(11-15)30(17-6-4-8-20(13-17)31(2,26)27)18-7-5-9-21(14-18)32(3,28)29;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/h4-14H,1-3H3;3-11H,1-2H3;2-13H,14H2,1H3;2-13H,1H3;2-15H,1H3/q5*+1
InChIKeyQWNHIQHQOHTZLR-UHFFFAOYSA-N
XLogP21.63
TPSA248.21 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002043.55
LogP ≤ 521.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium?
The IUPAC name of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium (CID 160538967) is bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium.
What is the SMILES notation for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium?
The canonical SMILES for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium 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([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1.
What is the InChIKey of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium?
The InChIKey is QWNHIQHQOHTZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3O4S3.C20H15F4O4S3.C20H17O2S2.C19H15O3S2.C19H17O2S2/c1-15-10-16(22(23,24)25)12-19(11-15)30(17-6-4-8-20(13-17)31(2,26)27)18-7-5-9-21(14-18)32(3,28)29;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/h4-14H,1-3H3;3-11H,1-2H3;2-13H,14H2,1H3;2-13H,1H3;2-15H,1H3/q5*+1.
What are the key properties of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium?
bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium has a molecular weight of 2043.55 g/mol, XLogP of 21.63, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium is sourced from PubChem (CID 160538967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).