bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)

C40H34F6O10S6 — CID 158271504

IUPACbis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
SMILESCS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C19H17O2S2.2CHF3O3S/c2*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;2*2-1(3,4)8(5,6)7/h2*2-15H,1H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyGJBVMKBMYFKZDY-UHFFFAOYSA-L
MW981.09 g/mol
LogP8.47
Rot. Bonds8

About bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)

bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate) (PubChem CID 158271504) has the molecular formula C40H34F6O10S6 and a molecular weight of 981.09 g/mol. Its IUPAC name is bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
PubChem CID158271504
Molecular FormulaC40H34F6O10S6
Molecular Weight981.09 g/mol
Exact Mass980.04
IUPAC Namebis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
SMILESCS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C19H17O2S2.2CHF3O3S/c2*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;2*2-1(3,4)8(5,6)7/h2*2-15H,1H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyGJBVMKBMYFKZDY-UHFFFAOYSA-L
XLogP8.47
TPSA182.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.09
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 87583026
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
CID 173041653
CID 173041653
[4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)
CID 87707150
bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate
CID 18411309
bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate
CID 157300393

Frequently Asked Questions

What is the IUPAC name of bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)?
The IUPAC name of bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate) (CID 158271504) is bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate) is CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)?
The InChIKey is GJBVMKBMYFKZDY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H17O2S2.2CHF3O3S/c2*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;2*2-1(3,4)8(5,6)7/h2*2-15H,1H3;2*(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)?
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate) has a molecular weight of 981.09 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 158271504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).