(2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate

C14H8F8O3S2 — CID 10551071

IUPAC(2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate
SMILESFc1ccc([S+](c2ccccc2)C(F)(F)F)c(F)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H8F5S.CHF3O3S/c14-9-6-7-12(11(15)8-9)19(13(16,17)18)10-4-2-1-3-5-10;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyQSGWLBNPBLWPGK-UHFFFAOYSA-M
MW440.33 g/mol
LogP4.57
Rot. Bonds2

About (2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate

(2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate (PubChem CID 10551071) has the molecular formula C14H8F8O3S2 and a molecular weight of 440.33 g/mol. Its IUPAC name is (2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate
PubChem CID10551071
Molecular FormulaC14H8F8O3S2
Molecular Weight440.33 g/mol
Exact Mass439.98
IUPAC Name(2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate
SMILESFc1ccc([S+](c2ccccc2)C(F)(F)F)c(F)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H8F5S.CHF3O3S/c14-9-6-7-12(11(15)8-9)19(13(16,17)18)10-4-2-1-3-5-10;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyQSGWLBNPBLWPGK-UHFFFAOYSA-M
XLogP4.57
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.57
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 (2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of (2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate (CID 10551071) is (2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for (2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate is Fc1ccc([S+](c2ccccc2)C(F)(F)F)c(F)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is QSGWLBNPBLWPGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8F5S.CHF3O3S/c14-9-6-7-12(11(15)8-9)19(13(16,17)18)10-4-2-1-3-5-10;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate?
(2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 440.33 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 10551071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).