[bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate

C26H19Cl2F3O3S2 — CID 134935063

IUPAC[bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(OS(=O)(=O)C(F)(F)F)(c1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H19Cl2F3O3S2/c1-35(34-36(32,33)26(29,30)31,24-14-6-20(7-15-24)18-2-10-22(27)11-3-18)25-16-8-21(9-17-25)19-4-12-23(28)13-5-19/h2-17H,1H3
InChIKeyNBILMFZXSCZKAS-UHFFFAOYSA-N
MW571.47 g/mol
LogP8.96
Rot. Bonds6

About [bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate

[bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 134935063) has the molecular formula C26H19Cl2F3O3S2 and a molecular weight of 571.47 g/mol. Its IUPAC name is [bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID134935063
Molecular FormulaC26H19Cl2F3O3S2
Molecular Weight571.47 g/mol
Exact Mass570.01
IUPAC Name[bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(OS(=O)(=O)C(F)(F)F)(c1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H19Cl2F3O3S2/c1-35(34-36(32,33)26(29,30)31,24-14-6-20(7-15-24)18-2-10-22(27)11-3-18)25-16-8-21(9-17-25)19-4-12-23(28)13-5-19/h2-17H,1H3
InChIKeyNBILMFZXSCZKAS-UHFFFAOYSA-N
XLogP8.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.47
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Bis((4-chlorophenyl)sulfonyl)-1,1'-biphenyl
CID 635646
1-(4-Chlorophenyl)-2-[4-(methylsulfonyl)phenyl]benzene
CID 10641092
2-{4-[(Benzenesulfonyl)methyl]-1-[(4-chlorobenzene)sulfonyl]cyclohexyl}-1,4-difluorobenzene
CID 21963960
1-chloro-4-{(E)-2-[4-(methylsulfonyl)phenyl]-2-phenylvinyl}benzene
CID 44388916
1-[2,2-Bis(4-chlorophenyl)vinyl]-4-(methylsulfonyl)benzene
CID 44388811
1-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4-methylsulfonylbenzene
CID 76330900
[[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 12038485
1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene
CID 135070600
1-[2-(4-Tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-chlorobenzene
CID 154714005
Bis[4-(4-chlorophenyl)phenyl]-methylsulfanium;trifluoromethanesulfonate
CID 176442706
[(E)-2-(4-chlorophenyl)ethenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 176442708
1-[4-(4-Chlorophenyl)sulfonylphenyl]-4-(4-fluorophenyl)sulfonylbenzene
CID 3093538

Frequently Asked Questions

What is the IUPAC name of [bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 134935063) is [bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate is CS(OS(=O)(=O)C(F)(F)F)(c1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is NBILMFZXSCZKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F3O3S2/c1-35(34-36(32,33)26(29,30)31,24-14-6-20(7-15-24)18-2-10-22(27)11-3-18)25-16-8-21(9-17-25)19-4-12-23(28)13-5-19/h2-17H,1H3.
What are the key properties of [bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate?
[bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 571.47 g/mol, XLogP of 8.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[4-(4-chlorophenyl)phenyl]-methyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134935063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).