[bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

C20H17F3O5S2 — CID 56989321

IUPAC[bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C20H17F3O5S2/c1-14-2-8-17(9-3-14)29(18-10-4-15(24)5-11-18,19-12-6-16(25)7-13-19)28-30(26,27)20(21,22)23/h2-13,24-25H,1H3
InChIKeyXBHDPUQJUHHQBV-UHFFFAOYSA-N
MW458.48 g/mol
LogP5.47
Rot. Bonds5

About [bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

[bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 56989321) has the molecular formula C20H17F3O5S2 and a molecular weight of 458.48 g/mol. Its IUPAC name is [bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID56989321
Molecular FormulaC20H17F3O5S2
Molecular Weight458.48 g/mol
Exact Mass458.05
IUPAC Name[bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C20H17F3O5S2/c1-14-2-8-17(9-3-14)29(18-10-4-15(24)5-11-18,19-12-6-16(25)7-13-19)28-30(26,27)20(21,22)23/h2-13,24-25H,1H3
InChIKeyXBHDPUQJUHHQBV-UHFFFAOYSA-N
XLogP5.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 56989321) is [bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is Cc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(O)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of [bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is XBHDPUQJUHHQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O5S2/c1-14-2-8-17(9-3-14)29(18-10-4-15(24)5-11-18,19-12-6-16(25)7-13-19)28-30(26,27)20(21,22)23/h2-13,24-25H,1H3.
What are the key properties of [bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[bis(4-hydroxyphenyl)-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 458.48 g/mol, XLogP of 5.47, 5 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)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 56989321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).