(4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate

C21H19F3O4S2 — CID 161364484

IUPAC(4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOc1ccc(C[S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H19OS.CHF3O3S/c1-21-18-14-12-17(13-15-18)16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20;2-1(3,4)8(5,6)7/h2-15H,16H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyVPQCMEHQYRLBSF-UHFFFAOYSA-M
MW456.51 g/mol
LogP4.98
Rot. Bonds5

About (4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate

(4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 161364484) has the molecular formula C21H19F3O4S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID161364484
Molecular FormulaC21H19F3O4S2
Molecular Weight456.51 g/mol
Exact Mass456.07
IUPAC Name(4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOc1ccc(C[S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H19OS.CHF3O3S/c1-21-18-14-12-17(13-15-18)16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20;2-1(3,4)8(5,6)7/h2-15H,16H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyVPQCMEHQYRLBSF-UHFFFAOYSA-M
XLogP4.98
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
(4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate
CID 10251465
1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate
CID 18671180
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821
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
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate
CID 44888171
(4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate
CID 157179763
benzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate
CID 10024284
(4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate
CID 87429986
(4-methoxyphenyl)methyl-phenylphosphane;trifluoromethanesulfonic acid
CID 162621456

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate (CID 161364484) is (4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate is COc1ccc(C[S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is VPQCMEHQYRLBSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19OS.CHF3O3S/c1-21-18-14-12-17(13-15-18)16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20;2-1(3,4)8(5,6)7/h2-15H,16H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate?
(4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 456.51 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 161364484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).