bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate

C20H17F3O5S2 — CID 22901781

IUPACbis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate
SMILESCc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H16O2S.CHF3O3S/c1-14-2-8-17(9-3-14)22(18-10-4-15(20)5-11-18)19-12-6-16(21)7-13-19;2-1(3,4)8(5,6)7/h2-13H,1H3,(H-,20,21);(H,5,6,7)
InChIKeyRAFQMNUTTVVQFB-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.55
Rot. Bonds3

About bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate

bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate (PubChem CID 22901781) has the molecular formula C20H17F3O5S2 and a molecular weight of 458.48 g/mol. Its IUPAC name is bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate
PubChem CID22901781
Molecular FormulaC20H17F3O5S2
Molecular Weight458.48 g/mol
Exact Mass458.05
IUPAC Namebis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate
SMILESCc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H16O2S.CHF3O3S/c1-14-2-8-17(9-3-14)22(18-10-4-15(20)5-11-18)19-12-6-16(21)7-13-19;2-1(3,4)8(5,6)7/h2-13H,1H3,(H-,20,21);(H,5,6,7)
InChIKeyRAFQMNUTTVVQFB-UHFFFAOYSA-N
XLogP4.55
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
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-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate (CID 22901781) is bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate is Cc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is RAFQMNUTTVVQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2S.CHF3O3S/c1-14-2-8-17(9-3-14)22(18-10-4-15(20)5-11-18)19-12-6-16(21)7-13-19;2-1(3,4)8(5,6)7/h2-13H,1H3,(H-,20,21);(H,5,6,7).
What are the key properties of bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate?
bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 458.48 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 22901781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).