trifluoromethanesulfonate;triphenylsulfanium

C19H15F3O3S2 — CID 11729320

IUPACtrifluoromethanesulfonate;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;/p-1
InChIKeyFAYMLNNRGCYLSR-UHFFFAOYSA-M
MW412.45 g/mol
LogP4.83
Rot. Bonds3

About trifluoromethanesulfonate;triphenylsulfanium

trifluoromethanesulfonate;triphenylsulfanium (PubChem CID 11729320) has the molecular formula C19H15F3O3S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is trifluoromethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;triphenylsulfanium
PubChem CID11729320
Molecular FormulaC19H15F3O3S2
Molecular Weight412.45 g/mol
Exact Mass412.04
IUPAC Nametrifluoromethanesulfonate;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;/p-1
InChIKeyFAYMLNNRGCYLSR-UHFFFAOYSA-M
XLogP4.83
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.83
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_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;triphenylsulfanium?
The IUPAC name of trifluoromethanesulfonate;triphenylsulfanium (CID 11729320) is trifluoromethanesulfonate;triphenylsulfanium.
What is the SMILES notation for trifluoromethanesulfonate;triphenylsulfanium?
The canonical SMILES for trifluoromethanesulfonate;triphenylsulfanium is O=S(=O)([O-])C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of trifluoromethanesulfonate;triphenylsulfanium?
The InChIKey is FAYMLNNRGCYLSR-UHFFFAOYSA-M. 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;/p-1.
What are the key properties of trifluoromethanesulfonate;triphenylsulfanium?
trifluoromethanesulfonate;triphenylsulfanium has a molecular weight of 412.45 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 11729320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).