(4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

C26H21F3O4S2 — CID 22057196

IUPAC(4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17OS.C7H5F3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h2-15H,1H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyOJEPRSKUDMYXGP-UHFFFAOYSA-M
MW518.58 g/mol
LogP6.40
Rot. Bonds5

About (4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

(4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 22057196) has the molecular formula C26H21F3O4S2 and a molecular weight of 518.58 g/mol. Its IUPAC name is (4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
PubChem CID22057196
Molecular FormulaC26H21F3O4S2
Molecular Weight518.58 g/mol
Exact Mass518.08
IUPAC Name(4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17OS.C7H5F3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h2-15H,1H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyOJEPRSKUDMYXGP-UHFFFAOYSA-M
XLogP6.40
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 56.40
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (CID 22057196) is (4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is OJEPRSKUDMYXGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17OS.C7H5F3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h2-15H,1H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of (4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
(4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 518.58 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).