(3,5-dimethylphenyl)-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate

C29H21F9O3S2 — CID 22057439

IUPAC(3,5-dimethylphenyl)-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
SMILESCc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H19S.C9H3F9O3S/c1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h3-15H,1-2H3;1-2H,(H,19,20,21)/q+1;/p-1
InChIKeyKKYMKTGSHBQEIN-UHFFFAOYSA-M
MW652.60 g/mol
LogP9.05
Rot. Bonds4

About (3,5-dimethylphenyl)-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate

(3,5-dimethylphenyl)-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate (PubChem CID 22057439) has the molecular formula C29H21F9O3S2 and a molecular weight of 652.60 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
PubChem CID22057439
Molecular FormulaC29H21F9O3S2
Molecular Weight652.60 g/mol
Exact Mass652.08
IUPAC Name(3,5-dimethylphenyl)-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
SMILESCc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H19S.C9H3F9O3S/c1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h3-15H,1-2H3;1-2H,(H,19,20,21)/q+1;/p-1
InChIKeyKKYMKTGSHBQEIN-UHFFFAOYSA-M
XLogP9.05
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.60
LogP ≤ 59.05
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;2,4,6-tris(trifluoromethyl)benzenesulfonate?
The IUPAC name of (3,5-dimethylphenyl)-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate (CID 22057439) is (3,5-dimethylphenyl)-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (3,5-dimethylphenyl)-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (3,5-dimethylphenyl)-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate is Cc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (3,5-dimethylphenyl)-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
The InChIKey is KKYMKTGSHBQEIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19S.C9H3F9O3S/c1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h3-15H,1-2H3;1-2H,(H,19,20,21)/q+1;/p-1.
What are the key properties of (3,5-dimethylphenyl)-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
(3,5-dimethylphenyl)-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate has a molecular weight of 652.60 g/mol, XLogP of 9.05, 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;2,4,6-tris(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).