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

C31H19F15O3S2 — CID 22057253

IUPAC(2,6-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCc1cccc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C20H19S.C11HF15O3S/c1-16-10-9-11-17(2)20(16)21(18-12-5-3-6-13-18)19-14-7-4-8-15-19;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h3-15H,1-2H3;(H,27,28,29)/q+1;/p-1
InChIKeyPDMGKJQVMITJAE-UHFFFAOYSA-M
MW788.59 g/mol
LogP11.08
Rot. Bonds4

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

(2,6-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (PubChem CID 22057253) has the molecular formula C31H19F15O3S2 and a molecular weight of 788.59 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
PubChem CID22057253
Molecular FormulaC31H19F15O3S2
Molecular Weight788.59 g/mol
Exact Mass788.05
IUPAC Name(2,6-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCc1cccc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C20H19S.C11HF15O3S/c1-16-10-9-11-17(2)20(16)21(18-12-5-3-6-13-18)19-14-7-4-8-15-19;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h3-15H,1-2H3;(H,27,28,29)/q+1;/p-1
InChIKeyPDMGKJQVMITJAE-UHFFFAOYSA-M
XLogP11.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.59
LogP ≤ 511.08
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 (2,6-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The IUPAC name of (2,6-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (CID 22057253) is (2,6-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (2,6-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (2,6-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is Cc1cccc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of (2,6-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The InChIKey is PDMGKJQVMITJAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19S.C11HF15O3S/c1-16-10-9-11-17(2)20(16)21(18-12-5-3-6-13-18)19-14-7-4-8-15-19;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h3-15H,1-2H3;(H,27,28,29)/q+1;/p-1.
What are the key properties of (2,6-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
(2,6-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate has a molecular weight of 788.59 g/mol, XLogP of 11.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).