trifluoromethanesulfonic acid;triphenylsulfanium

C19H16F3O3S2+ — CID 6455229

IUPACtrifluoromethanesulfonic acid;triphenylsulfanium
SMILESO=S(=O)(O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)/q+1;
InChIKeyFAYMLNNRGCYLSR-UHFFFAOYSA-N
MW413.46 g/mol
LogP5.18
Rot. Bonds3

About trifluoromethanesulfonic acid;triphenylsulfanium

trifluoromethanesulfonic acid;triphenylsulfanium (PubChem CID 6455229) has the molecular formula C19H16F3O3S2+ and a molecular weight of 413.46 g/mol. Its IUPAC name is trifluoromethanesulfonic acid;triphenylsulfanium.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid;triphenylsulfanium
PubChem CID6455229
Molecular FormulaC19H16F3O3S2+
Molecular Weight413.46 g/mol
Exact Mass413.05
IUPAC Nametrifluoromethanesulfonic acid;triphenylsulfanium
SMILESO=S(=O)(O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)/q+1;
InChIKeyFAYMLNNRGCYLSR-UHFFFAOYSA-N
XLogP5.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonic acid;triphenylsulfanium?
The IUPAC name of trifluoromethanesulfonic acid;triphenylsulfanium (CID 6455229) is trifluoromethanesulfonic acid;triphenylsulfanium.
What is the SMILES notation for trifluoromethanesulfonic acid;triphenylsulfanium?
The canonical SMILES for trifluoromethanesulfonic acid;triphenylsulfanium is O=S(=O)(O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of trifluoromethanesulfonic acid;triphenylsulfanium?
The InChIKey is FAYMLNNRGCYLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)/q+1;.
What are the key properties of trifluoromethanesulfonic acid;triphenylsulfanium?
trifluoromethanesulfonic acid;triphenylsulfanium has a molecular weight of 413.46 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid;triphenylsulfanium is sourced from PubChem (CID 6455229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).