(3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

C27H23F3O3S2 — CID 22057368

IUPAC(3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19S.C7H5F3O3S/c1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h3-15H,1-2H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyGFOHHMJBTNPUGL-UHFFFAOYSA-M
MW516.61 g/mol
LogP7.01
Rot. Bonds4

About (3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

(3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 22057368) has the molecular formula C27H23F3O3S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
PubChem CID22057368
Molecular FormulaC27H23F3O3S2
Molecular Weight516.61 g/mol
Exact Mass516.10
IUPAC Name(3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19S.C7H5F3O3S/c1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h3-15H,1-2H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyGFOHHMJBTNPUGL-UHFFFAOYSA-M
XLogP7.01
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 57.01
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'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (CID 22057368) is (3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is Cc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is GFOHHMJBTNPUGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19S.C7H5F3O3S/c1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h3-15H,1-2H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of (3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
(3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 516.61 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).