(4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate

C13H11F3O4S2 — CID 158624567

IUPAC(4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.Oc1ccc([SH+]c2ccccc2)cc1
InChIInChI=1S/C12H10OS.CHF3O3S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;2-1(3,4)8(5,6)7/h1-9,13H;(H,5,6,7)
InChIKeyHYKSRRHCZVARHU-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.68
Rot. Bonds2

About (4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate

(4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate (PubChem CID 158624567) has the molecular formula C13H11F3O4S2 and a molecular weight of 352.36 g/mol. Its IUPAC name is (4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
PubChem CID158624567
Molecular FormulaC13H11F3O4S2
Molecular Weight352.36 g/mol
Exact Mass352.01
IUPAC Name(4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.Oc1ccc([SH+]c2ccccc2)cc1
InChIInChI=1S/C12H10OS.CHF3O3S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;2-1(3,4)8(5,6)7/h1-9,13H;(H,5,6,7)
InChIKeyHYKSRRHCZVARHU-UHFFFAOYSA-N
XLogP2.68
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
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': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

diphenylsulfanium;trifluoromethanesulfonate
CID 22247522
diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22339024
diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
CID 22593435
iodobenzene;trifluoromethanesulfonate
CID 18458510
benzenethiol;trifluoromethanesulfonate
CID 23284292
CID 11441475
CID 11441475
4-propan-2-ylphenol;trifluoromethanesulfonate
CID 91607276
diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
CID 159945623
bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate
CID 18411309
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium
CID 22023924
4-(trifluoromethylsulfonyl)phenol
CID 14857426
CID 158705201
CID 158705201

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate (CID 158624567) is (4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.Oc1ccc([SH+]c2ccccc2)cc1.
What is the InChIKey of (4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate?
The InChIKey is HYKSRRHCZVARHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10OS.CHF3O3S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;2-1(3,4)8(5,6)7/h1-9,13H;(H,5,6,7).
What are the key properties of (4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate?
(4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate has a molecular weight of 352.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 158624567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).