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

C28H25F3O4S2 — CID 23133023

IUPAC(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21OS.C7H5F3O3S/c1-16-14-20(15-17(2)21(16)22-3)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h4-15H,1-3H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyQBMAEEFFHPHPNM-UHFFFAOYSA-M
MW546.63 g/mol
LogP7.02
Rot. Bonds5

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

(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 23133023) has the molecular formula C28H25F3O4S2 and a molecular weight of 546.63 g/mol. Its IUPAC name is (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
PubChem CID23133023
Molecular FormulaC28H25F3O4S2
Molecular Weight546.63 g/mol
Exact Mass546.11
IUPAC Name(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21OS.C7H5F3O3S/c1-16-14-20(15-17(2)21(16)22-3)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h4-15H,1-3H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyQBMAEEFFHPHPNM-UHFFFAOYSA-M
XLogP7.02
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 57.02
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'}

Analyze (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (CID 23133023) is (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is QBMAEEFFHPHPNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21OS.C7H5F3O3S/c1-16-14-20(15-17(2)21(16)22-3)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h4-15H,1-3H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 546.63 g/mol, XLogP of 7.02, 5 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)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 23133023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).