diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate

C20H15F6O3S2+ — CID 159945623

IUPACdiphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C(F)(F)F)cc1)C(F)(F)F.c1ccc([SH+]c2ccccc2)cc1
InChIInChI=1S/C12H10S.C8H4F6O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;9-7(10,11)5-1-3-6(4-2-5)17-18(15,16)8(12,13)14/h1-10H;1-4H/p+1
InChIKeyOBLHLLJWYXPXLT-UHFFFAOYSA-O
MW481.46 g/mol
LogP5.85
Rot. Bonds4

About diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate

diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate (PubChem CID 159945623) has the molecular formula C20H15F6O3S2+ and a molecular weight of 481.46 g/mol. Its IUPAC name is diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Namediphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
PubChem CID159945623
Molecular FormulaC20H15F6O3S2+
Molecular Weight481.46 g/mol
Exact Mass481.04
IUPAC Namediphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C(F)(F)F)cc1)C(F)(F)F.c1ccc([SH+]c2ccccc2)cc1
InChIInChI=1S/C12H10S.C8H4F6O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;9-7(10,11)5-1-3-6(4-2-5)17-18(15,16)8(12,13)14/h1-10H;1-4H/p+1
InChIKeyOBLHLLJWYXPXLT-UHFFFAOYSA-O
XLogP5.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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;[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22593408
[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate
CID 22603567
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 101487578
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
oxo-phenoxy-selanylidene-(trifluoromethyl)-λ6-sulfane
CID 172859449
iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
CID 87453679
[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate
CID 90112227
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662

Frequently Asked Questions

What is the IUPAC name of diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate (CID 159945623) is diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C(F)(F)F)cc1)C(F)(F)F.c1ccc([SH+]c2ccccc2)cc1.
What is the InChIKey of diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is OBLHLLJWYXPXLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10S.C8H4F6O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;9-7(10,11)5-1-3-6(4-2-5)17-18(15,16)8(12,13)14/h1-10H;1-4H/p+1.
What are the key properties of diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 481.46 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 159945623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).