bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium

C78H55F17O8S8+4 — CID 158059716

IUPACbis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium
SMILESCS(=O)(=O)c1c(F)cc([S+](c2ccccc2)c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1F.Cc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1.Fc1ccc([S+](c2ccc(F)cc2F)c2ccc(F)cc2F)c(F)c1.Fc1ccc([S+](c2ccccc2)c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C22H20F3O4S3.C20H15F4O4S3.C18H9F6S.C18H11F4S/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;19-10-1-4-16(13(22)7-10)25(17-5-2-11(20)8-14(17)23)18-6-3-12(21)9-15(18)24;19-12-6-8-17(15(21)10-12)23(14-4-2-1-3-5-14)18-9-7-13(20)11-16(18)22/h4-14H,1-3H3;3-11H,1-2H3;1-9H;1-11H/q4*+1
InChIKeyFKMKTQPUPHFEJI-UHFFFAOYSA-N
MW1699.79 g/mol
LogP20.02
Rot. Bonds16

About bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium

bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium (PubChem CID 158059716) has the molecular formula C78H55F17O8S8+4 and a molecular weight of 1699.79 g/mol. Its IUPAC name is bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium.

Molecular Properties

Compound Namebis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium
PubChem CID158059716
Molecular FormulaC78H55F17O8S8+4
Molecular Weight1699.79 g/mol
Exact Mass1698.14
IUPAC Namebis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium
SMILESCS(=O)(=O)c1c(F)cc([S+](c2ccccc2)c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1F.Cc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1.Fc1ccc([S+](c2ccc(F)cc2F)c2ccc(F)cc2F)c(F)c1.Fc1ccc([S+](c2ccccc2)c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C22H20F3O4S3.C20H15F4O4S3.C18H9F6S.C18H11F4S/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;19-10-1-4-16(13(22)7-10)25(17-5-2-11(20)8-14(17)23)18-6-3-12(21)9-15(18)24;19-12-6-8-17(15(21)10-12)23(14-4-2-1-3-5-14)18-9-7-13(20)11-16(18)22/h4-14H,1-3H3;3-11H,1-2H3;1-9H;1-11H/q4*+1
InChIKeyFKMKTQPUPHFEJI-UHFFFAOYSA-N
XLogP20.02
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001699.79
LogP ≤ 520.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium?
The IUPAC name of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium (CID 158059716) is bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium.
What is the SMILES notation for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium?
The canonical SMILES for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium is CS(=O)(=O)c1c(F)cc([S+](c2ccccc2)c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1F.Cc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1.Fc1ccc([S+](c2ccc(F)cc2F)c2ccc(F)cc2F)c(F)c1.Fc1ccc([S+](c2ccccc2)c2ccc(F)cc2F)c(F)c1.
What is the InChIKey of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium?
The InChIKey is FKMKTQPUPHFEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3O4S3.C20H15F4O4S3.C18H9F6S.C18H11F4S/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;19-10-1-4-16(13(22)7-10)25(17-5-2-11(20)8-14(17)23)18-6-3-12(21)9-15(18)24;19-12-6-8-17(15(21)10-12)23(14-4-2-1-3-5-14)18-9-7-13(20)11-16(18)22/h4-14H,1-3H3;3-11H,1-2H3;1-9H;1-11H/q4*+1.
What are the key properties of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium?
bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium has a molecular weight of 1699.79 g/mol, XLogP of 20.02, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(2,4-difluorophenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(2,4-difluorophenyl)sulfanium is sourced from PubChem (CID 158059716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).