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

C22H19F3O4S — CID 172778932

IUPACbis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
SMILESCOc1ccc([S+](c2ccccc2)c2ccc(OC)cc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H19O2S.C2HF3O2/c1-21-16-8-12-19(13-9-16)23(18-6-4-3-5-7-18)20-14-10-17(22-2)11-15-20;3-2(4,5)1(6)7/h3-15H,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyNZJJKZFMRNBSGW-UHFFFAOYSA-M
MW436.45 g/mol
LogP4.10
Rot. Bonds5

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

bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate (PubChem CID 172778932) has the molecular formula C22H19F3O4S and a molecular weight of 436.45 g/mol. Its IUPAC name is bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
PubChem CID172778932
Molecular FormulaC22H19F3O4S
Molecular Weight436.45 g/mol
Exact Mass436.10
IUPAC Namebis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
SMILESCOc1ccc([S+](c2ccccc2)c2ccc(OC)cc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H19O2S.C2HF3O2/c1-21-16-8-12-19(13-9-16)23(18-6-4-3-5-7-18)20-14-10-17(22-2)11-15-20;3-2(4,5)1(6)7/h3-15H,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyNZJJKZFMRNBSGW-UHFFFAOYSA-M
XLogP4.10
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis((4-methoxyphenyl)-diphenylsulfanium)
CID 173331709
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
anisole;2,2,2-trifluoroacetic acid
CID 66633105
2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate
CID 159706129
(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate
CID 158808979
sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium
CID 157351843
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium
CID 22023849
3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium
CID 87756674

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate?
The IUPAC name of bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate (CID 172778932) is bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate.
What is the SMILES notation for bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate?
The canonical SMILES for bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate is COc1ccc([S+](c2ccccc2)c2ccc(OC)cc2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate?
The InChIKey is NZJJKZFMRNBSGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19O2S.C2HF3O2/c1-21-16-8-12-19(13-9-16)23(18-6-4-3-5-7-18)20-14-10-17(22-2)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-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate?
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate has a molecular weight of 436.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 172778932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).