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

C19H13F5O4S2 — CID 18411309

IUPACbis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H12F2OS.CHF3O3S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)
InChIKeyDGHWIWLPQJTBRO-UHFFFAOYSA-N
MW464.43 g/mol
LogP4.82
Rot. Bonds3

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

bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18411309) has the molecular formula C19H13F5O4S2 and a molecular weight of 464.43 g/mol. Its IUPAC name is bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate
PubChem CID18411309
Molecular FormulaC19H13F5O4S2
Molecular Weight464.43 g/mol
Exact Mass464.02
IUPAC Namebis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H12F2OS.CHF3O3S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)
InChIKeyDGHWIWLPQJTBRO-UHFFFAOYSA-N
XLogP4.82
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.82
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': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium
CID 22023915
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
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
bis(4-fluorophenyl)-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23132932
bis(4-hydroxyphenyl)-phenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133190
(4-fluorophenyl)phosphanium;trifluoromethanesulfonate
CID 161160029
1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594518
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
bis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate
CID 157090967
(3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium
CID 170529005
hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium
CID 158302778
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate (CID 18411309) is bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is DGHWIWLPQJTBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2OS.CHF3O3S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7).
What are the key properties of bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate?
bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 464.43 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18411309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).