(4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate

C23H23F3O3S2 — CID 2783197

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H23S.CHF3O3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyRLAWXWSZTKMPQQ-UHFFFAOYSA-M
MW468.56 g/mol
LogP6.13
Rot. Bonds3

About (4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate

(4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 2783197) has the molecular formula C23H23F3O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID2783197
Molecular FormulaC23H23F3O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H23S.CHF3O3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyRLAWXWSZTKMPQQ-UHFFFAOYSA-M
XLogP6.13
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.13
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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Related Compounds

SC-57666
CID 443373
5-(4-Fluorophenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 9851770
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
1-[2-(4-Fluorophenyl)-4,4-dimethyl-1-cyclopentenyl]-4-methylsulfonylbenzene
CID 9841079
1-(4-Fluorophenyl)-2-[4-(methylsulfonyl)phenyl]benzene
CID 9905412
1-Fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-di(trifluoromethyl)-1-cyclopentenyl]benzene
CID 10095369
6-(4-Fluorophenyl)-7-[4-(methylsulfonyl)phenyl]spiro[3.4]oct-6-ene
CID 10155221
1-[4,4-Di(fluoromethyl)-2-(4-methylsulfonylphenyl)-1-cyclopentenyl]-4-fluorobenzene
CID 10339727
5-(2,4-Difluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10498736
2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-spiro[4.4]non-2-ene
CID 10523190
1,2-Difluoro-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)benzene
CID 10546567
5-(3,4-Difluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10594681

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate (CID 2783197) is (4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is RLAWXWSZTKMPQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.CHF3O3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
(4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 468.56 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 2783197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).