bis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate

C21H19F3O5S2 — CID 23132938

IUPACbis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
SMILESCOc1ccc([S+](c2ccccc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H19O2S.CHF3O3S/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;2-1(3,4)8(5,6)7/h3-15H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyFTVBOXDXIGSGET-UHFFFAOYSA-M
MW472.51 g/mol
LogP4.85
Rot. Bonds5

About bis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate

bis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate (PubChem CID 23132938) has the molecular formula C21H19F3O5S2 and a molecular weight of 472.51 g/mol. Its IUPAC name is bis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
PubChem CID23132938
Molecular FormulaC21H19F3O5S2
Molecular Weight472.51 g/mol
Exact Mass472.06
IUPAC Namebis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
SMILESCOc1ccc([S+](c2ccccc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H19O2S.CHF3O3S/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;2-1(3,4)8(5,6)7/h3-15H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyFTVBOXDXIGSGET-UHFFFAOYSA-M
XLogP4.85
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of bis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of bis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate (CID 23132938) is bis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate is COc1ccc([S+](c2ccccc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate?
The InChIKey is FTVBOXDXIGSGET-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19O2S.CHF3O3S/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;2-1(3,4)8(5,6)7/h3-15H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate?
bis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate has a molecular weight of 472.51 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 23132938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).