bis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate

C25H19F3O5S2 — CID 23132909

IUPACbis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)cc1.Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C18H14O2S.C7H5F3O3S/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-13H,(H-,19,20);1-4H,(H,11,12,13)
InChIKeyBORKEJHVMLSIOW-UHFFFAOYSA-N
MW520.55 g/mol
LogP5.80
Rot. Bonds4

About bis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate

bis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 23132909) has the molecular formula C25H19F3O5S2 and a molecular weight of 520.55 g/mol. Its IUPAC name is bis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate
PubChem CID23132909
Molecular FormulaC25H19F3O5S2
Molecular Weight520.55 g/mol
Exact Mass520.06
IUPAC Namebis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)cc1.Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C18H14O2S.C7H5F3O3S/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-13H,(H-,19,20);1-4H,(H,11,12,13)
InChIKeyBORKEJHVMLSIOW-UHFFFAOYSA-N
XLogP5.80
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.80
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'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of bis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate (CID 23132909) is bis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for bis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for bis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of bis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is BORKEJHVMLSIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S.C7H5F3O3S/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-13H,(H-,19,20);1-4H,(H,11,12,13).
What are the key properties of bis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
bis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 520.55 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 23132909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).