bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate

C22H19F3O2S — CID 172792663

IUPACbis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
SMILESCc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H19S.C2HF3O2/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;3-2(4,5)1(6)7/h3-15H,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyPTYUWFJHVPNGDI-UHFFFAOYSA-M
MW404.45 g/mol
LogP4.70
Rot. Bonds3

About bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate

bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate (PubChem CID 172792663) has the molecular formula C22H19F3O2S and a molecular weight of 404.45 g/mol. Its IUPAC name is bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
PubChem CID172792663
Molecular FormulaC22H19F3O2S
Molecular Weight404.45 g/mol
Exact Mass404.11
IUPAC Namebis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
SMILESCc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H19S.C2HF3O2/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;3-2(4,5)1(6)7/h3-15H,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyPTYUWFJHVPNGDI-UHFFFAOYSA-M
XLogP4.70
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
(4-methylphenyl)-diphenylsulfanium bromide
CID 23133059
bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172836354
bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate
CID 23133245
[4-(4-methylphenyl)phenyl]-diphenylsulfanium
CID 172737703
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate
CID 87247828
bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)
CID 175756801
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate;triphenylsulfanium
CID 22345006

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate?
The IUPAC name of bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate (CID 172792663) is bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate.
What is the SMILES notation for bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate?
The canonical SMILES for bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate is Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate?
The InChIKey is PTYUWFJHVPNGDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19S.C2HF3O2/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;3-2(4,5)1(6)7/h3-15H,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate?
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate has a molecular weight of 404.45 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 172792663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).