bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane

C70H38F30O12S6+2 — CID 87552238

IUPACbis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane
SMILESFC(F)(F)C(F)(F)F.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C34H19F12O6S3.C2F6/c2*35-31(36,37)20-14-21(32(38,39)40)17-29(16-20)54(47,48)51-24-6-10-27(11-7-24)53(26-4-2-1-3-5-26)28-12-8-25(9-13-28)52-55(49,50)30-18-22(33(41,42)43)15-23(19-30)34(44,45)46;3-1(4,5)2(6,7)8/h2*1-19H;/q2*+1;
InChIKeyYUMZYQCXQGUOKN-UHFFFAOYSA-N
MW1833.40 g/mol
LogP22.90
Rot. Bonds18

About bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane

bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane (PubChem CID 87552238) has the molecular formula C70H38F30O12S6+2 and a molecular weight of 1833.40 g/mol. Its IUPAC name is bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane.

Molecular Properties

Compound Namebis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane
PubChem CID87552238
Molecular FormulaC70H38F30O12S6+2
Molecular Weight1833.40 g/mol
Exact Mass1832.02
IUPAC Namebis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane
SMILESFC(F)(F)C(F)(F)F.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C34H19F12O6S3.C2F6/c2*35-31(36,37)20-14-21(32(38,39)40)17-29(16-20)54(47,48)51-24-6-10-27(11-7-24)53(26-4-2-1-3-5-26)28-12-8-25(9-13-28)52-55(49,50)30-18-22(33(41,42)43)15-23(19-30)34(44,45)46;3-1(4,5)2(6,7)8/h2*1-19H;/q2*+1;
InChIKeyYUMZYQCXQGUOKN-UHFFFAOYSA-N
XLogP22.90
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001833.40
LogP ≤ 522.90
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane 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(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane?
The IUPAC name of bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane (CID 87552238) is bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane.
What is the SMILES notation for bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane?
The canonical SMILES for bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane is FC(F)(F)C(F)(F)F.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane?
The InChIKey is YUMZYQCXQGUOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H19F12O6S3.C2F6/c2*35-31(36,37)20-14-21(32(38,39)40)17-29(16-20)54(47,48)51-24-6-10-27(11-7-24)53(26-4-2-1-3-5-26)28-12-8-25(9-13-28)52-55(49,50)30-18-22(33(41,42)43)15-23(19-30)34(44,45)46;3-1(4,5)2(6,7)8/h2*1-19H;/q2*+1;.
What are the key properties of bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane?
bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane has a molecular weight of 1833.40 g/mol, XLogP of 22.90, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane is sourced from PubChem (CID 87552238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).