diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate

C20H14F6O3S2 — CID 18759328

IUPACdiphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
SMILESFC(F)(F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H14F3S.CHF3O3S/c20-19(21,22)15-11-13-18(14-12-15)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2-1(3,4)8(5,6)7/h1-14H;(H,5,6,7)/q+1;/p-1
InChIKeyJPYMGISSEHHWTG-UHFFFAOYSA-M
MW480.45 g/mol
LogP5.85
Rot. Bonds3

About diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate

diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 18759328) has the molecular formula C20H14F6O3S2 and a molecular weight of 480.45 g/mol. Its IUPAC name is diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
PubChem CID18759328
Molecular FormulaC20H14F6O3S2
Molecular Weight480.45 g/mol
Exact Mass480.03
IUPAC Namediphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
SMILESFC(F)(F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H14F3S.CHF3O3S/c20-19(21,22)15-11-13-18(14-12-15)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2-1(3,4)8(5,6)7/h1-14H;(H,5,6,7)/q+1;/p-1
InChIKeyJPYMGISSEHHWTG-UHFFFAOYSA-M
XLogP5.85
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
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_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate (CID 18759328) is diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate is FC(F)(F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is JPYMGISSEHHWTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14F3S.CHF3O3S/c20-19(21,22)15-11-13-18(14-12-15)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2-1(3,4)8(5,6)7/h1-14H;(H,5,6,7)/q+1;/p-1.
What are the key properties of diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate?
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 480.45 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18759328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).