bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate)

C46H40F12O10S8 — CID 157420748

IUPACbis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate)
SMILESCSc1cccc([S+](c2cccc(SC)c2)c2cc(C)cc(C(F)(F)F)c2)c1.Cc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H20F3O4S3.C22H20F3S3.2CHF3O3S/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;1-15-10-16(22(23,24)25)12-21(11-15)28(19-8-4-6-17(13-19)26-2)20-9-5-7-18(14-20)27-3;2*2-1(3,4)8(5,6)7/h4-14H,1-3H3;4-14H,1-3H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyBPJIKNUTTIJRAM-UHFFFAOYSA-L
MW1237.33 g/mol
LogP12.57
Rot. Bonds10

About bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate)

bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate) (PubChem CID 157420748) has the molecular formula C46H40F12O10S8 and a molecular weight of 1237.33 g/mol. Its IUPAC name is bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate)
PubChem CID157420748
Molecular FormulaC46H40F12O10S8
Molecular Weight1237.33 g/mol
Exact Mass1236.02
IUPAC Namebis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate)
SMILESCSc1cccc([S+](c2cccc(SC)c2)c2cc(C)cc(C(F)(F)F)c2)c1.Cc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H20F3O4S3.C22H20F3S3.2CHF3O3S/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;1-15-10-16(22(23,24)25)12-21(11-15)28(19-8-4-6-17(13-19)26-2)20-9-5-7-18(14-20)27-3;2*2-1(3,4)8(5,6)7/h4-14H,1-3H3;4-14H,1-3H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyBPJIKNUTTIJRAM-UHFFFAOYSA-L
XLogP12.57
TPSA182.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.33
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate)?
The IUPAC name of bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate) (CID 157420748) is bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate) is CSc1cccc([S+](c2cccc(SC)c2)c2cc(C)cc(C(F)(F)F)c2)c1.Cc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate)?
The InChIKey is BPJIKNUTTIJRAM-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H20F3O4S3.C22H20F3S3.2CHF3O3S/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;1-15-10-16(22(23,24)25)12-21(11-15)28(19-8-4-6-17(13-19)26-2)20-9-5-7-18(14-20)27-3;2*2-1(3,4)8(5,6)7/h4-14H,1-3H3;4-14H,1-3H3;2*(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate)?
bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate) has a molecular weight of 1237.33 g/mol, XLogP of 12.57, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 157420748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).