(4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate

C12H17F3O4S2 — CID 22251542

IUPAC(4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate
SMILESCOc1c(C)cc([S+](C)C)cc1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H17OS.CHF3O3S/c1-8-6-10(13(4)5)7-9(2)11(8)12-3;2-1(3,4)8(5,6)7/h6-7H,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyWQQZTKPYBJZTKL-UHFFFAOYSA-M
MW346.39 g/mol
LogP2.60
Rot. Bonds2

About (4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate

(4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate (PubChem CID 22251542) has the molecular formula C12H17F3O4S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate
PubChem CID22251542
Molecular FormulaC12H17F3O4S2
Molecular Weight346.39 g/mol
Exact Mass346.05
IUPAC Name(4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate
SMILESCOc1c(C)cc([S+](C)C)cc1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H17OS.CHF3O3S/c1-8-6-10(13(4)5)7-9(2)11(8)12-3;2-1(3,4)8(5,6)7/h6-7H,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyWQQZTKPYBJZTKL-UHFFFAOYSA-M
XLogP2.60
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate (CID 22251542) is (4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate is COc1c(C)cc([S+](C)C)cc1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate?
The InChIKey is WQQZTKPYBJZTKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17OS.CHF3O3S/c1-8-6-10(13(4)5)7-9(2)11(8)12-3;2-1(3,4)8(5,6)7/h6-7H,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate?
(4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate has a molecular weight of 346.39 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 22251542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).