(4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate

C14H9F7O3S2 — CID 10669907

IUPAC(4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate
SMILESFc1ccc([S+](c2ccccc2)C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H9F4S.CHF3O3S/c14-10-6-8-12(9-7-10)18(13(15,16)17)11-4-2-1-3-5-11;2-1(3,4)8(5,6)7/h1-9H;(H,5,6,7)/q+1;/p-1
InChIKeyBEKYZKITLQVOJS-UHFFFAOYSA-M
MW422.34 g/mol
LogP4.43
Rot. Bonds2

About (4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate

(4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate (PubChem CID 10669907) has the molecular formula C14H9F7O3S2 and a molecular weight of 422.34 g/mol. Its IUPAC name is (4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate
PubChem CID10669907
Molecular FormulaC14H9F7O3S2
Molecular Weight422.34 g/mol
Exact Mass421.99
IUPAC Name(4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate
SMILESFc1ccc([S+](c2ccccc2)C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H9F4S.CHF3O3S/c14-10-6-8-12(9-7-10)18(13(15,16)17)11-4-2-1-3-5-11;2-1(3,4)8(5,6)7/h1-9H;(H,5,6,7)/q+1;/p-1
InChIKeyBEKYZKITLQVOJS-UHFFFAOYSA-M
XLogP4.43
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.43
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 (4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate (CID 10669907) is (4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate is Fc1ccc([S+](c2ccccc2)C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is BEKYZKITLQVOJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9F4S.CHF3O3S/c14-10-6-8-12(9-7-10)18(13(15,16)17)11-4-2-1-3-5-11;2-1(3,4)8(5,6)7/h1-9H;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate?
(4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 422.34 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-phenyl-(trifluoromethyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 10669907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).