diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate

C14H10F6O3S2 — CID 18401167

IUPACdiphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate
SMILESFC(F)(F)[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H10F3S.CHF3O3S/c14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1
InChIKeyYHEBUXDOUNWVNZ-UHFFFAOYSA-M
MW404.35 g/mol
LogP4.29
Rot. Bonds2

About diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate

diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18401167) has the molecular formula C14H10F6O3S2 and a molecular weight of 404.35 g/mol. Its IUPAC name is diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate
PubChem CID18401167
Molecular FormulaC14H10F6O3S2
Molecular Weight404.35 g/mol
Exact Mass404.00
IUPAC Namediphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate
SMILESFC(F)(F)[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H10F3S.CHF3O3S/c14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1
InChIKeyYHEBUXDOUNWVNZ-UHFFFAOYSA-M
XLogP4.29
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.29
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 diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate (CID 18401167) is diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate is FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is YHEBUXDOUNWVNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10F3S.CHF3O3S/c14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1.
What are the key properties of diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate?
diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 404.35 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18401167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).